Dezecapavir
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-7-(3,3,3-trifluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
Molecular Identity
Dezecapavir
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-7-(3,3,3-trifluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID: 155427795
2D Structure
Properties
C37H29ClF9N9O5S
Molecular Formula
918.20
Molecular Weight
g/mol
917.1557
Exact Mass
Da
6.1
XLogP
Above Lipinski threshold
174
TPSA
May have limited oral absorption
2
H-Bond Donors
19
H-Bond Acceptors
1830
Complexity
SMILES
Canonical SMILES
SMILES: CN1C2=C(C=CC(=C2C(=N1)NS(=O)(=O)C)Cl)N3C(=O)C4=C(N=C(C=C4)OCCC(F)(F)F)N=C3C(CC5=CC(=CC(=C5)F)F)NC(=O)CN6C7=C(C8CC8C7(F)F)C(=N6)C(F)FIsomeric SMILES
SMILES: CN1C2=C(C=CC(=C2C(=N1)NS(=O)(=O)C)Cl)N3C(=O)C4=C(N=C(C=C4)OCCC(F)(F)F)N=C3[C@H](CC5=CC(=CC(=C5)F)F)NC(=O)CN6C7=C([C@H]8C[C@H]8C7(F)F)C(=N6)C(F)FSynonyms(13)
DezecapavirVH-4011499AVH4011499VH-4011499dezecapavir [INN]SEK9LN2LSMCHEMBL6068048SCHEMBL22822831SCHEMBL295493202570323-59-81H-Cyclopropa[3,4]cyclopenta[1,2-c]pyrazole-1-acetamide, N-[(1S)-1-[(3S)-3-[4-chloro-1-methyl-3-[(methylsulfonyl)amino]-1H-indazol-7-yl]-3,4-dihydro-4-oxo-7-(3,3,3-trifluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-, (3bS,4aR)-N-[(1S)-1-[(3P)-3-[4-chloro-3-(methanesulfonamido)-1-methyl-1H-indazol-7-yl]-4-oxo-7-(3,3,3-trifluoropropoxy)-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1Hcyclopropa[ 3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamideN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-7-(3,3,3-trifluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
Data from PubChem (NCBI)
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