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

C39H34F7N7O5S — CID 118955298

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

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 118955298) has the molecular formula C39H34F7N7O5S and a molecular weight of 845.80 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-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)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 118955298
• Molecular Formula: C39H34F7N7O5S
• Molecular Weight: 845.80 g/mol
• Exact Mass: 845.22
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-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)c2cccc(-c3ccc(C#CC4(O)CCOCC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C39H34F7N7O5S/c1-52-33-25(4-3-5-26(33)36(50-52)51-59(2,56)57)24-7-6-23(8-9-37(55)10-12-58-13-11-37)47-32(24)29(16-20-14-21(40)17-22(41)15-20)48-30(54)19-53-35-31(34(49-53)39(44,45)46)27-18-28(27)38(35,42)43/h3-7,14-15,17,27-29,55H,10-13,16,18-19H2,1-2H3,(H,48,54)(H,50,51)/t27-,28+,29-/m0/s1
• InChIKey: UMMFGOKIRFOXKF-NHKHRBQYSA-N
• XLogP: 5.70
• TPSA: 153.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.80
LogP ≤ 5	5.70
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)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-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)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 118955298) is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-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)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-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)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-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)c2cccc(-c3ccc(C#CC4(O)CCOCC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

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

The InChIKey is UMMFGOKIRFOXKF-NHKHRBQYSA-N. The full InChI is InChI=1S/C39H34F7N7O5S/c1-52-33-25(4-3-5-26(33)36(50-52)51-59(2,56)57)24-7-6-23(8-9-37(55)10-12-58-13-11-37)47-32(24)29(16-20-14-21(40)17-22(41)15-20)48-30(54)19-53-35-31(34(49-53)39(44,45)46)27-18-28(27)38(35,42)43/h3-7,14-15,17,27-29,55H,10-13,16,18-19H2,1-2H3,(H,48,54)(H,50,51)/t27-,28+,29-/m0/s1.

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

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-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 845.80 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-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 118955298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).