(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoropropyl)-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

C38H31ClF8N8O4S — CID 162493868

About (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoropropyl)-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-difluoropropyl)-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 162493868) has the molecular formula C38H31ClF8N8O4S and a molecular weight of 883.22 g/mol. Its IUPAC name is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoropropyl)-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-difluoropropyl)-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: 162493868
• Molecular Formula: C38H31ClF8N8O4S
• Molecular Weight: 883.22 g/mol
• Exact Mass: 882.17
• IUPAC Name: (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoropropyl)-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: CCC(F)(F)c1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)nc2c1
• InChI: InChI=1S/C38H31ClF8N8O4S/c1-4-37(44,45)16-5-6-19-24(12-16)49-35(54(36(19)57)25-8-7-23(39)27-30(25)53(2)51-34(27)52-60(3,58)59)21(11-15-9-17(40)13-18(41)10-15)29(33(48)56)55-31-26(28(50-55)32(42)43)20-14-22(20)38(31,46)47/h5-10,12-13,20-22,29,32H,4,11,14H2,1-3H3,(H2,48,56)(H,51,52)/t20-,21-,22+,29?/m0/s1
• InChIKey: CZEFLQJSDKHILZ-JAMISMOSSA-N
• XLogP: 7.47
• TPSA: 159.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.22
LogP ≤ 5	7.47
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-difluoropropyl)-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-difluoropropyl)-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 162493868) is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoropropyl)-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-difluoropropyl)-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-difluoropropyl)-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 CCC(F)(F)c1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)nc2c1.

What is the InChIKey of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoropropyl)-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 CZEFLQJSDKHILZ-JAMISMOSSA-N. The full InChI is InChI=1S/C38H31ClF8N8O4S/c1-4-37(44,45)16-5-6-19-24(12-16)49-35(54(36(19)57)25-8-7-23(39)27-30(25)53(2)51-34(27)52-60(3,58)59)21(11-15-9-17(40)13-18(41)10-15)29(33(48)56)55-31-26(28(50-55)32(42)43)20-14-22(20)38(31,46)47/h5-10,12-13,20-22,29,32H,4,11,14H2,1-3H3,(H2,48,56)(H,51,52)/t20-,21-,22+,29?/m0/s1.

What are the key properties of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoropropyl)-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-difluoropropyl)-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 883.22 g/mol, XLogP of 7.47, 12 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-difluoropropyl)-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 162493868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).