(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoro-2,2-dimethylpropyl)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide

C40H35ClF8N8O4S — CID 162493858

About (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoro-2,2-dimethylpropyl)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide

(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoro-2,2-dimethylpropyl)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (PubChem CID 162493858) has the molecular formula C40H35ClF8N8O4S and a molecular weight of 911.28 g/mol. Its IUPAC name is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoro-2,2-dimethylpropyl)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide.

Molecular Properties

• Compound Name: (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoro-2,2-dimethylpropyl)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
• PubChem CID: 162493858
• Molecular Formula: C40H35ClF8N8O4S
• Molecular Weight: 911.28 g/mol
• Exact Mass: 910.21
• IUPAC Name: (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoro-2,2-dimethylpropyl)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@@H](Cc4cc(F)cc(F)c4)C(C(N)=O)n4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4cc(C(F)(F)C(C)(C)C)ccc4c3=O)c21
• InChI: InChI=1S/C40H35ClF8N8O4S/c1-38(2,3)40(48,49)17-6-7-20-25(13-17)51-36(56(37(20)59)26-9-8-24(41)28-31(26)55(4)53-35(28)54-62(5,60)61)22(12-16-10-18(42)14-19(43)11-16)30(34(50)58)57-32-27(29(52-57)33(44)45)21-15-23(21)39(32,46)47/h6-11,13-14,21-23,30,33H,12,15H2,1-5H3,(H2,50,58)(H,53,54)/t21-,22-,23+,30?/m0/s1
• InChIKey: VNNNZWSHEQJGJV-YLUQONKBSA-N
• XLogP: 8.11
• TPSA: 159.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.28
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoro-2,2-dimethylpropyl)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?

The IUPAC name of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoro-2,2-dimethylpropyl)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (CID 162493858) is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoro-2,2-dimethylpropyl)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide.

What is the SMILES notation for (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoro-2,2-dimethylpropyl)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?

The canonical SMILES for (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoro-2,2-dimethylpropyl)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@@H](Cc4cc(F)cc(F)c4)C(C(N)=O)n4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4cc(C(F)(F)C(C)(C)C)ccc4c3=O)c21.

What is the InChIKey of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoro-2,2-dimethylpropyl)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?

The InChIKey is VNNNZWSHEQJGJV-YLUQONKBSA-N. The full InChI is InChI=1S/C40H35ClF8N8O4S/c1-38(2,3)40(48,49)17-6-7-20-25(13-17)51-36(56(37(20)59)26-9-8-24(41)28-31(26)55(4)53-35(28)54-62(5,60)61)22(12-16-10-18(42)14-19(43)11-16)30(34(50)58)57-32-27(29(52-57)33(44)45)21-15-23(21)39(32,46)47/h6-11,13-14,21-23,30,33H,12,15H2,1-5H3,(H2,50,58)(H,53,54)/t21-,22-,23+,30?/m0/s1.

What are the key properties of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoro-2,2-dimethylpropyl)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?

(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoro-2,2-dimethylpropyl)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide has a molecular weight of 911.28 g/mol, XLogP of 8.11, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoro-2,2-dimethylpropyl)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is sourced from PubChem (CID 162493858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).