(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-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

C33H29ClF6N8O3S — CID 140649221

About (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-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-(methylamino)-2-pyridinyl]-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 140649221) has the molecular formula C33H29ClF6N8O3S and a molecular weight of 767.16 g/mol. Its IUPAC name is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-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-(methylamino)-2-pyridinyl]-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: 140649221
• Molecular Formula: C33H29ClF6N8O3S
• Molecular Weight: 767.16 g/mol
• Exact Mass: 766.17
• IUPAC Name: (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-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: CNc1cnc([C@@H](Cc2cc(F)cc(F)c2)C(C(N)=O)n2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c1
• InChI: InChI=1S/C33H29ClF6N8O3S/c1-42-16-10-18(17-4-5-22(34)24-27(17)47(2)45-32(24)46-52(3,50)51)25(43-12-16)20(8-13-6-14(35)9-15(36)7-13)28(31(41)49)48-29-23(26(44-48)30(37)38)19-11-21(19)33(29,39)40/h4-7,9-10,12,19-21,28,30,42H,8,11H2,1-3H3,(H2,41,49)(H,45,46)/t19-,20+,21+,28?/m0/s1
• InChIKey: YBTNZJSHCHWGIO-RMIZDLJRSA-N
• XLogP: 6.38
• TPSA: 149.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.16
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-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-(methylamino)-2-pyridinyl]-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 140649221) is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-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-(methylamino)-2-pyridinyl]-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-(methylamino)-2-pyridinyl]-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 CNc1cnc([C@@H](Cc2cc(F)cc(F)c2)C(C(N)=O)n2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c1.

What is the InChIKey of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-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 YBTNZJSHCHWGIO-RMIZDLJRSA-N. The full InChI is InChI=1S/C33H29ClF6N8O3S/c1-42-16-10-18(17-4-5-22(34)24-27(17)47(2)45-32(24)46-52(3,50)51)25(43-12-16)20(8-13-6-14(35)9-15(36)7-13)28(31(41)49)48-29-23(26(44-48)30(37)38)19-11-21(19)33(29,39)40/h4-7,9-10,12,19-21,28,30,42H,8,11H2,1-3H3,(H2,41,49)(H,45,46)/t19-,20+,21+,28?/m0/s1.

What are the key properties of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-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-(methylamino)-2-pyridinyl]-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 767.16 g/mol, XLogP of 6.38, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-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 140649221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).