(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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

C35H25ClF8N8O4S — CID 156662122

About (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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 156662122) has the molecular formula C35H25ClF8N8O4S and a molecular weight of 841.14 g/mol. Its IUPAC name is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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: 156662122
• Molecular Formula: C35H25ClF8N8O4S
• Molecular Weight: 841.14 g/mol
• Exact Mass: 840.13
• IUPAC Name: (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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)nc4c(F)ccc(F)c4c3=O)c21
• InChI: InChI=1S/C35H25ClF8N8O4S/c1-50-28-21(6-3-18(36)23(28)32(48-50)49-57(2,55)56)51-33(46-25-20(40)5-4-19(39)24(25)34(51)54)16(9-12-7-13(37)10-14(38)8-12)27(31(45)53)52-29-22(26(47-52)30(41)42)15-11-17(15)35(29,43)44/h3-8,10,15-17,27,30H,9,11H2,1-2H3,(H2,45,53)(H,48,49)/t15-,16-,17+,27?/m0/s1
• InChIKey: MVOURHSMFKDFCU-HAMYFEEVSA-N
• XLogP: 6.25
• TPSA: 159.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.14
LogP ≤ 5	6.25
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]-5,8-difluoro-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]-5,8-difluoro-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 156662122) is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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]-5,8-difluoro-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)nc4c(F)ccc(F)c4c3=O)c21.

What is the InChIKey of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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 MVOURHSMFKDFCU-HAMYFEEVSA-N. The full InChI is InChI=1S/C35H25ClF8N8O4S/c1-50-28-21(6-3-18(36)23(28)32(48-50)49-57(2,55)56)51-33(46-25-20(40)5-4-19(39)24(25)34(51)54)16(9-12-7-13(37)10-14(38)8-12)27(31(45)53)52-29-22(26(47-52)30(41)42)15-11-17(15)35(29,43)44/h3-8,10,15-17,27,30H,9,11H2,1-2H3,(H2,45,53)(H,48,49)/t15-,16-,17+,27?/m0/s1.

What are the key properties of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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 841.14 g/mol, XLogP of 6.25, 10 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]-5,8-difluoro-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 156662122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).