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

C37H29ClF8N8O4S — CID 156662118

About (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoroethyl)-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-difluoroethyl)-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 156662118) has the molecular formula C37H29ClF8N8O4S and a molecular weight of 869.19 g/mol. Its IUPAC name is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoroethyl)-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-difluoroethyl)-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: 156662118
• Molecular Formula: C37H29ClF8N8O4S
• Molecular Weight: 869.19 g/mol
• Exact Mass: 868.16
• IUPAC Name: (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoroethyl)-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(C)(F)F)ccc4c3=O)c21
• InChI: InChI=1S/C37H29ClF8N8O4S/c1-36(43,44)15-4-5-18-23(11-15)48-34(53(35(18)56)24-7-6-22(38)26-29(24)52(2)50-33(26)51-59(3,57)58)20(10-14-8-16(39)12-17(40)9-14)28(32(47)55)54-30-25(27(49-54)31(41)42)19-13-21(19)37(30,45)46/h4-9,11-12,19-21,28,31H,10,13H2,1-3H3,(H2,47,55)(H,50,51)/t19-,20-,21+,28?/m0/s1
• InChIKey: XVXZXOFWRCLLNF-MNTVDYPVSA-N
• XLogP: 7.08
• TPSA: 159.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.19
LogP ≤ 5	7.08
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-difluoroethyl)-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-difluoroethyl)-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 156662118) is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoroethyl)-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-difluoroethyl)-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-difluoroethyl)-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(C)(F)F)ccc4c3=O)c21.

What is the InChIKey of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoroethyl)-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 XVXZXOFWRCLLNF-MNTVDYPVSA-N. The full InChI is InChI=1S/C37H29ClF8N8O4S/c1-36(43,44)15-4-5-18-23(11-15)48-34(53(35(18)56)24-7-6-22(38)26-29(24)52(2)50-33(26)51-59(3,57)58)20(10-14-8-16(39)12-17(40)9-14)28(32(47)55)54-30-25(27(49-54)31(41)42)19-13-21(19)37(30,45)46/h4-9,11-12,19-21,28,31H,10,13H2,1-3H3,(H2,47,55)(H,50,51)/t19-,20-,21+,28?/m0/s1.

What are the key properties of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(1,1-difluoroethyl)-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-difluoroethyl)-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 869.19 g/mol, XLogP of 7.08, 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-difluoroethyl)-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 156662118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).