(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide

C41H35ClF7N9O3S — CID 140707403

About (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide

(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide (PubChem CID 140707403) has the molecular formula C41H35ClF7N9O3S and a molecular weight of 902.30 g/mol. Its IUPAC name is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide.

Molecular Properties

• Compound Name: (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
• PubChem CID: 140707403
• Molecular Formula: C41H35ClF7N9O3S
• Molecular Weight: 902.30 g/mol
• Exact Mass: 901.22
• IUPAC Name: (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
• SMILES: Cc1nccn1C(C)(C)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c([C@@H](Cc2cc(F)cc(F)c2)C(C(N)=O)n2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1
• InChI: InChI=1S/C41H35ClF7N9O3S/c1-19-51-12-13-57(19)39(2,3)11-10-23-6-7-24(25-8-9-29(42)31-33(25)56(4)54-38(31)55-62(5,60)61)32(52-23)27(16-20-14-21(43)17-22(44)15-20)34(37(50)59)58-36-30(35(53-58)41(47,48)49)26-18-28(26)40(36,45)46/h6-9,12-15,17,26-28,34H,16,18H2,1-5H3,(H2,50,59)(H,54,55)/t26-,27+,28+,34?/m0/s1
• InChIKey: WEFAHQWPMDXBPX-WZLXPCSASA-N
• XLogP: 7.71
• TPSA: 155.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.30
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?

The IUPAC name of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide (CID 140707403) is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide.

What is the SMILES notation for (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?

The canonical SMILES for (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide is Cc1nccn1C(C)(C)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c([C@@H](Cc2cc(F)cc(F)c2)C(C(N)=O)n2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1.

What is the InChIKey of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?

The InChIKey is WEFAHQWPMDXBPX-WZLXPCSASA-N. The full InChI is InChI=1S/C41H35ClF7N9O3S/c1-19-51-12-13-57(19)39(2,3)11-10-23-6-7-24(25-8-9-29(42)31-33(25)56(4)54-38(31)55-62(5,60)61)32(52-23)27(16-20-14-21(43)17-22(44)15-20)34(37(50)59)58-36-30(35(53-58)41(47,48)49)26-18-28(26)40(36,45)46/h6-9,12-15,17,26-28,34H,16,18H2,1-5H3,(H2,50,59)(H,54,55)/t26-,27+,28+,34?/m0/s1.

What are the key properties of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?

(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide has a molecular weight of 902.30 g/mol, XLogP of 7.71, 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]-6-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide is sourced from PubChem (CID 140707403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).