US10501449, Example 83-I
4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile
Molecular Identity
US10501449, Example 83-I
4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile
PubChem CID: 137351107
2D Structure
Properties
C24H25N7O2
Molecular Formula
443.50
Molecular Weight
g/mol
443.2070
Exact Mass
Da
2.2
XLogP
Drug-like (Lipinski: < 5)
109
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
8
H-Bond Acceptors
771
Complexity
SMILES
Canonical SMILES
SMILES: CC1CN(CC(N1)C2=C(C3=C(C=C2)C(=O)OC3)C)CC4=NN(N=C4)C5=NC=C(C(=C5)C)C#NIsomeric SMILES
SMILES: C[C@H]1CN(C[C@H](N1)C2=C(C3=C(C=C2)C(=O)OC3)C)CC4=NN(N=C4)C5=NC=C(C(=C5)C)C#NSynonyms(16)
BMS-9863082254333-97-4orb2564668CHEMBL5563848SCHEMBL20574937SCHEMBL304442639532YPJ27YBDBM423212EX-A9251US10501449, Example 83-IHY-162555CS-1098724T880253-PYRIDINECARBONITRILE, 6-(4-(((3R,5S)-3-(1,3-DIHYDRO-4-METHYL-1-OXO-5-ISOBENZOFURANYL)-5-METHYL-1-PIPERAZINYL)METHYL)-2H-1,2,3-TRIAZOL-2-YL)-4-METHYL-4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile
Data from PubChem (NCBI)
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Drug Network
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