N-[2-(3,5-difluorophenyl)-1-[6-[2-(1-hydroxycyclobutyl)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

C38H32F7N7O4S — CID 162612378

About N-[2-(3,5-difluorophenyl)-1-[6-[2-(1-hydroxycyclobutyl)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-[2-(3,5-difluorophenyl)-1-[6-[2-(1-hydroxycyclobutyl)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 162612378) has the molecular formula C38H32F7N7O4S and a molecular weight of 815.77 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[6-[2-(1-hydroxycyclobutyl)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-[2-(3,5-difluorophenyl)-1-[6-[2-(1-hydroxycyclobutyl)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: 162612378
• Molecular Formula: C38H32F7N7O4S
• Molecular Weight: 815.77 g/mol
• Exact Mass: 815.21
• IUPAC Name: N-[2-(3,5-difluorophenyl)-1-[6-[2-(1-hydroxycyclobutyl)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)CCC4)nc3C(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/C38H32F7N7O4S/c1-51-32-24(5-3-6-25(32)35(49-51)50-57(2,55)56)23-8-7-22(9-12-36(54)10-4-11-36)46-31(23)28(15-19-13-20(39)16-21(40)14-19)47-29(53)18-52-34-30(33(48-52)38(43,44)45)26-17-27(26)37(34,41)42/h3,5-8,13-14,16,26-28,54H,4,10-11,15,17-18H2,1-2H3,(H,47,53)(H,49,50)/t26-,27+,28?/m0/s1
• InChIKey: YHAMTKOGMCPOLQ-MDEZFMAYSA-N
• XLogP: 6.08
• TPSA: 144.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.77
LogP ≤ 5	6.08
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 N-[2-(3,5-difluorophenyl)-1-[6-[2-(1-hydroxycyclobutyl)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-[2-(3,5-difluorophenyl)-1-[6-[2-(1-hydroxycyclobutyl)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 162612378) is N-[2-(3,5-difluorophenyl)-1-[6-[2-(1-hydroxycyclobutyl)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-[2-(3,5-difluorophenyl)-1-[6-[2-(1-hydroxycyclobutyl)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-[2-(3,5-difluorophenyl)-1-[6-[2-(1-hydroxycyclobutyl)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)CCC4)nc3C(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-[2-(3,5-difluorophenyl)-1-[6-[2-(1-hydroxycyclobutyl)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 YHAMTKOGMCPOLQ-MDEZFMAYSA-N. The full InChI is InChI=1S/C38H32F7N7O4S/c1-51-32-24(5-3-6-25(32)35(49-51)50-57(2,55)56)23-8-7-22(9-12-36(54)10-4-11-36)46-31(23)28(15-19-13-20(39)16-21(40)14-19)47-29(53)18-52-34-30(33(48-52)38(43,44)45)26-17-27(26)37(34,41)42/h3,5-8,13-14,16,26-28,54H,4,10-11,15,17-18H2,1-2H3,(H,47,53)(H,49,50)/t26-,27+,28?/m0/s1.

What are the key properties of N-[2-(3,5-difluorophenyl)-1-[6-[2-(1-hydroxycyclobutyl)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-[2-(3,5-difluorophenyl)-1-[6-[2-(1-hydroxycyclobutyl)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 815.77 g/mol, XLogP of 6.08, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-difluorophenyl)-1-[6-[2-(1-hydroxycyclobutyl)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 162612378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).