Molecules/1H-Pyrazole-5-carboxamide, N-[(1S)-2,2-dicyclopropyl-1-[[[4-[(1S,2R)-3-[(3R)-3,4-dimethyl-1-piperazinyl]-2-[[(2S)-2-methoxy-1-oxopropyl]amino]-1-methyl-3-oxopropyl]-2-fluorophenyl]amino]carbonyl]ethyl]-1-ethyl-
1H-Pyrazole-5-carboxamide, N-[(1S)-2,2-dicyclopropyl-1-[[[4-[(1S,2R)-3-[(3R)-3,4-dimethyl-1-piperazinyl]-2-[[(2S)-2-methoxy-1-oxopropyl]amino]-1-methyl-3-oxopropyl]-2-fluorophenyl]amino]carbonyl]ethyl]-1-ethyl-
N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
Molecular Identity
1H-Pyrazole-5-carboxamide, N-[(1S)-2,2-dicyclopropyl-1-[[[4-[(1S,2R)-3-[(3R)-3,4-dimethyl-1-piperazinyl]-2-[[(2S)-2-methoxy-1-oxopropyl]amino]-1-methyl-3-oxopropyl]-2-fluorophenyl]amino]carbonyl]ethyl]-1-ethyl-
N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
PubChem CID: 169160620
2D Structure
Properties
C35H50FN7O5
Molecular Formula
667.80
Molecular Weight
g/mol
667.3857
Exact Mass
Da
3.7
XLogP
Drug-like (Lipinski: < 5)
138
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
8
H-Bond Acceptors
1140
Complexity
SMILES
Canonical SMILES
SMILES: CCN1C(=CC=N1)C(=O)NC(C(C2CC2)C3CC3)C(=O)NC4=C(C=C(C=C4)C(C)C(C(=O)N5CCN(C(C5)C)C)NC(=O)C(C)OC)FIsomeric SMILES
SMILES: CCN1C(=CC=N1)C(=O)N[C@@H](C(C2CC2)C3CC3)C(=O)NC4=C(C=C(C=C4)[C@H](C)[C@H](C(=O)N5CCN([C@@H](C5)C)C)NC(=O)[C@H](C)OC)FSynonyms(19)
2978700-29-5Simepdekinra (USAN)SIMEPDEKINRA [USAN]1H-Pyrazole-5-carboxamide, N-[(1S)-2,2-dicyclopropyl-1-[[[4-[(1S,2R)-3-[(3R)-3,4-dimethyl-1-piperazinyl]-2-[[(2S)-2-methoxy-1-oxopropyl]amino]-1-methyl-3-oxopropyl]-2-fluorophenyl]amino]carbonyl]ethyl]-1-ethyl-Simepdekinrasimepdekinra [INN]8U4A6H2TWUorb3134936SCHEMBL26321799DC853EX-A13976DDC-853LY4100511LY-4100511D13089
Data from PubChem (NCBI)
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Molecular Structure
1H-Pyrazole-5-carboxamide, N-[(1S)-2,2-dicyclopropyl-1-[[[4-[(1S,2R)-3-[(3R)-3,4-dimethyl-1-piperazinyl]-2-[[(2S)-2-methoxy-1-oxopropyl]amino]-1-methyl-3-oxopropyl]-2-fluorophenyl]amino]carbonyl]ethyl]-1-ethyl-
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Drug Network
Trials and conditions connected to 1H-Pyrazole-5-carboxamide, N-[(1S)-2,2-dicyclopropyl-1-[[[4-[(1S,2R)-3-[(3R)-3,4-dimethyl-1-piperazinyl]-2-[[(2S)-2-methoxy-1-oxopropyl]amino]-1-methyl-3-oxopropyl]-2-fluorophenyl]amino]carbonyl]ethyl]-1-ethyl-
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