(3S)-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-(difluoromethyl)-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide

C38H33F8N7O4S — CID 140710084

About (3S)-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-(difluoromethyl)-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide

(3S)-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-(difluoromethyl)-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide (PubChem CID 140710084) has the molecular formula C38H33F8N7O4S and a molecular weight of 835.78 g/mol. Its IUPAC name is (3S)-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-(difluoromethyl)-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide.

Molecular Properties

• Compound Name: (3S)-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-(difluoromethyl)-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide
• PubChem CID: 140710084
• Molecular Formula: C38H33F8N7O4S
• Molecular Weight: 835.78 g/mol
• Exact Mass: 835.22
• IUPAC Name: (3S)-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-(difluoromethyl)-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(C(F)F)ccc(-c3ccc(C#CC(C)(C)O)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/C38H33F8N7O4S/c1-37(2,55)10-9-19-5-6-20(21-7-8-22(33(41)42)27-30(21)52(3)50-36(27)51-58(4,56)57)28(48-19)24(13-16-11-17(39)14-18(40)12-16)31(35(47)54)53-32-26(29(49-53)34(43)44)23-15-25(23)38(32,45)46/h5-8,11-12,14,23-25,31,33-34,55H,13,15H2,1-4H3,(H2,47,54)(H,50,51)/t23-,24+,25+,31?/m0/s1
• InChIKey: ODZCJLDPBOXJDH-LXUVBPTCSA-N
• XLogP: 6.74
• TPSA: 158.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.78
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-(difluoromethyl)-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide (CID 140710084) is (3S)-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-(difluoromethyl)-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide.

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

The canonical SMILES for (3S)-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-(difluoromethyl)-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide is Cn1nc(NS(C)(=O)=O)c2c(C(F)F)ccc(-c3ccc(C#CC(C)(C)O)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)-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-(difluoromethyl)-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide?

The InChIKey is ODZCJLDPBOXJDH-LXUVBPTCSA-N. The full InChI is InChI=1S/C38H33F8N7O4S/c1-37(2,55)10-9-19-5-6-20(21-7-8-22(33(41)42)27-30(21)52(3)50-36(27)51-58(4,56)57)28(48-19)24(13-16-11-17(39)14-18(40)12-16)31(35(47)54)53-32-26(29(49-53)34(43)44)23-15-25(23)38(32,45)46/h5-8,11-12,14,23-25,31,33-34,55H,13,15H2,1-4H3,(H2,47,54)(H,50,51)/t23-,24+,25+,31?/m0/s1.

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

(3S)-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-(difluoromethyl)-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide has a molecular weight of 835.78 g/mol, XLogP of 6.74, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-3-[3-[4-(difluoromethyl)-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanamide is sourced from PubChem (CID 140710084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).