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

C40H34ClF6N9O3S — CID 140707437

About (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-imidazol-1-yl-3-methylbut-1-ynyl)-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]-6-(3-imidazol-1-yl-3-methylbut-1-ynyl)-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 140707437) has the molecular formula C40H34ClF6N9O3S and a molecular weight of 870.28 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]-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]-6-(3-imidazol-1-yl-3-methylbut-1-ynyl)-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: 140707437
• Molecular Formula: C40H34ClF6N9O3S
• Molecular Weight: 870.28 g/mol
• Exact Mass: 869.21
• IUPAC Name: (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-imidazol-1-yl-3-methylbut-1-ynyl)-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: 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)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C40H34ClF6N9O3S/c1-39(2,55-12-11-49-18-55)10-9-22-5-6-23(24-7-8-28(41)30-33(24)54(3)52-38(30)53-60(4,58)59)31(50-22)26(15-19-13-20(42)16-21(43)14-19)34(37(48)57)56-35-29(32(51-56)36(44)45)25-17-27(25)40(35,46)47/h5-8,11-14,16,18,25-27,34,36H,15,17H2,1-4H3,(H2,48,57)(H,52,53)/t25-,26+,27+,34?/m0/s1
• InChIKey: YPSGWRSNGZCWOM-PMXXDXQYSA-N
• XLogP: 7.32
• TPSA: 155.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.28
LogP ≤ 5	7.32
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]-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]-6-(3-imidazol-1-yl-3-methylbut-1-ynyl)-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 140707437) is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-imidazol-1-yl-3-methylbut-1-ynyl)-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]-6-(3-imidazol-1-yl-3-methylbut-1-ynyl)-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]-6-(3-imidazol-1-yl-3-methylbut-1-ynyl)-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 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)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]-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 YPSGWRSNGZCWOM-PMXXDXQYSA-N. The full InChI is InChI=1S/C40H34ClF6N9O3S/c1-39(2,55-12-11-49-18-55)10-9-22-5-6-23(24-7-8-28(41)30-33(24)54(3)52-38(30)53-60(4,58)59)31(50-22)26(15-19-13-20(42)16-21(43)14-19)34(37(48)57)56-35-29(32(51-56)36(44)45)25-17-27(25)40(35,46)47/h5-8,11-14,16,18,25-27,34,36H,15,17H2,1-4H3,(H2,48,57)(H,52,53)/t25-,26+,27+,34?/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]-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]-6-(3-imidazol-1-yl-3-methylbut-1-ynyl)-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 870.28 g/mol, XLogP of 7.32, 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]-6-(3-imidazol-1-yl-3-methylbut-1-ynyl)-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 140707437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).