(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-imidazol-1-yl-3-methylbut-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

C40H33ClF7N9O3S — CID 140707388

About (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-imidazol-1-yl-3-methylbut-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-imidazol-1-yl-3-methylbut-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 140707388) has the molecular formula C40H33ClF7N9O3S and a molecular weight of 888.27 g/mol. Its IUPAC name is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-imidazol-1-yl-3-methylbut-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-imidazol-1-yl-3-methylbut-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: 140707388
• Molecular Formula: C40H33ClF7N9O3S
• Molecular Weight: 888.27 g/mol
• Exact Mass: 887.20
• IUPAC Name: (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-imidazol-1-yl-3-methylbut-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: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)n4ccnc4)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C40H33ClF7N9O3S/c1-38(2,56-12-11-50-18-56)10-9-22-5-6-23(24-7-8-28(41)30-32(24)55(3)53-37(30)54-61(4,59)60)31(51-22)26(15-19-13-20(42)16-21(43)14-19)33(36(49)58)57-35-29(34(52-57)40(46,47)48)25-17-27(25)39(35,44)45/h5-8,11-14,16,18,25-27,33H,15,17H2,1-4H3,(H2,49,58)(H,53,54)/t25-,26+,27+,33?/m0/s1
• InChIKey: ODDLROLFFDWDHM-YFQLSUMHSA-N
• XLogP: 7.40
• TPSA: 155.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.27
LogP ≤ 5	7.40
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-imidazol-1-yl-3-methylbut-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-imidazol-1-yl-3-methylbut-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 140707388) is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-imidazol-1-yl-3-methylbut-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-imidazol-1-yl-3-methylbut-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-imidazol-1-yl-3-methylbut-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 Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)n4ccnc4)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

What is the InChIKey of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-imidazol-1-yl-3-methylbut-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 ODDLROLFFDWDHM-YFQLSUMHSA-N. The full InChI is InChI=1S/C40H33ClF7N9O3S/c1-38(2,56-12-11-50-18-56)10-9-22-5-6-23(24-7-8-28(41)30-32(24)55(3)53-37(30)54-61(4,59)60)31(51-22)26(15-19-13-20(42)16-21(43)14-19)33(36(49)58)57-35-29(34(52-57)40(46,47)48)25-17-27(25)39(35,44)45/h5-8,11-14,16,18,25-27,33H,15,17H2,1-4H3,(H2,49,58)(H,53,54)/t25-,26+,27+,33?/m0/s1.

What are the key properties of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-imidazol-1-yl-3-methylbut-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-imidazol-1-yl-3-methylbut-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 888.27 g/mol, XLogP of 7.40, 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-imidazol-1-yl-3-methylbut-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 140707388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).