N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C39H33ClF7N7O5S — CID 134186315

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 134186315) has the molecular formula C39H33ClF7N7O5S and a molecular weight of 880.24 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 134186315
• Molecular Formula: C39H33ClF7N7O5S
• Molecular Weight: 880.24 g/mol
• Exact Mass: 879.18
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4(O)CCOCC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C3C[C@H]43)c21
• InChI: InChI=1S/C39H33ClF7N7O5S/c1-53-33-24(5-6-27(40)31(33)36(51-53)52-60(2,57)58)23-4-3-22(7-8-37(56)9-11-59-12-10-37)48-32(23)28(15-19-13-20(41)16-21(42)14-19)49-29(55)18-54-35-30(34(50-54)39(45,46)47)25-17-26(25)38(35,43)44/h3-6,13-14,16,25-26,28,56H,9-12,15,17-18H2,1-2H3,(H,49,55)(H,51,52)/t25-,26?,28-/m0/s1
• InChIKey: UGDLFFQQNPCHAR-ZEJIAQGSSA-N
• XLogP: 6.36
• TPSA: 153.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.24
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
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 N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 134186315) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4(O)CCOCC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C3C[C@H]43)c21.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is UGDLFFQQNPCHAR-ZEJIAQGSSA-N. The full InChI is InChI=1S/C39H33ClF7N7O5S/c1-53-33-24(5-6-27(40)31(33)36(51-53)52-60(2,57)58)23-4-3-22(7-8-37(56)9-11-59-12-10-37)48-32(23)28(15-19-13-20(41)16-21(42)14-19)49-29(55)18-54-35-30(34(50-54)39(45,46)47)25-17-26(25)38(35,43)44/h3-6,13-14,16,25-26,28,56H,9-12,15,17-18H2,1-2H3,(H,49,55)(H,51,52)/t25-,26?,28-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 880.24 g/mol, XLogP of 6.36, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(4-hydroxyoxan-4-yl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 134186315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).