2-[(2S,4S)-3-[3-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-ynyl]-5,5-difluoro-9-(trifluoromethyl)-7-azatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide

C81H74F14N16O7S2 — CID 134186336

About 2-[(2S,4S)-3-[3-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-ynyl]-5,5-difluoro-9-(trifluoromethyl)-7-azatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide

2-[(2S,4S)-3-[3-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-ynyl]-5,5-difluoro-9-(trifluoromethyl)-7-azatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide (PubChem CID 134186336) has the molecular formula C81H74F14N16O7S2 and a molecular weight of 1713.69 g/mol. Its IUPAC name is 2-[(2S,4S)-3-[3-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-ynyl]-5,5-difluoro-9-(trifluoromethyl)-7-azatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,4S)-3-[3-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-ynyl]-5,5-difluoro-9-(trifluoromethyl)-7-azatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide
• PubChem CID: 134186336
• Molecular Formula: C81H74F14N16O7S2
• Molecular Weight: 1713.69 g/mol
• Exact Mass: 1712.51
• IUPAC Name: 2-[(2S,4S)-3-[3-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-ynyl]-5,5-difluoro-9-(trifluoromethyl)-7-azatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide
• SMILES: CN1CCN(C(C#Cc2ccc(-c3cccc4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n2)C2[C@@H]3[C@H]2c2c(C(F)(F)F)cn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc(C#CC5(O)CCN(C)CC5)ccc4-c4cccc5c(NS(C)(=O)=O)nn(C)c45)c2C3(F)F)CC1
• InChI: InChI=1S/C81H74F14N16O7S2/c1-105-23-21-77(114,22-24-105)20-19-48-14-17-50(52-10-8-12-54-71(52)108(4)102-76(54)104-120(6,117)118)69(97-48)58(33-41-29-43(82)35-44(83)30-41)98-61(112)39-110-38-57(80(90,91)92)64-66-65(67(66)79(88,89)73(64)110)60(109-27-25-106(2)26-28-109)18-15-47-13-16-49(51-9-7-11-53-70(51)107(3)101-75(53)103-119(5,115)116)68(96-47)59(34-42-31-45(84)36-46(85)32-42)99-62(113)40-111-74-63(72(100-111)81(93,94)95)55-37-56(55)78(74,86)87/h7-14,16-17,29-32,35-36,38,55-56,58-60,65-67,114H,21-28,33-34,37,39-40H2,1-6H3,(H,98,112)(H,99,113)(H,101,103)(H,102,104)/t55-,56+,58-,59-,60?,65?,66-,67+/m0/s1
• InChIKey: QGURXMDVIPKEFM-UVMLPORWSA-N
• XLogP: 11.24
• TPSA: 264.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1713.69
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-3-[3-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-ynyl]-5,5-difluoro-9-(trifluoromethyl)-7-azatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide?

The IUPAC name of 2-[(2S,4S)-3-[3-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-ynyl]-5,5-difluoro-9-(trifluoromethyl)-7-azatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide (CID 134186336) is 2-[(2S,4S)-3-[3-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-ynyl]-5,5-difluoro-9-(trifluoromethyl)-7-azatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide.

What is the SMILES notation for 2-[(2S,4S)-3-[3-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-ynyl]-5,5-difluoro-9-(trifluoromethyl)-7-azatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide?

The canonical SMILES for 2-[(2S,4S)-3-[3-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-ynyl]-5,5-difluoro-9-(trifluoromethyl)-7-azatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide is CN1CCN(C(C#Cc2ccc(-c3cccc4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n2)C2[C@@H]3[C@H]2c2c(C(F)(F)F)cn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc(C#CC5(O)CCN(C)CC5)ccc4-c4cccc5c(NS(C)(=O)=O)nn(C)c45)c2C3(F)F)CC1.

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

The InChIKey is QGURXMDVIPKEFM-UVMLPORWSA-N. The full InChI is InChI=1S/C81H74F14N16O7S2/c1-105-23-21-77(114,22-24-105)20-19-48-14-17-50(52-10-8-12-54-71(52)108(4)102-76(54)104-120(6,117)118)69(97-48)58(33-41-29-43(82)35-44(83)30-41)98-61(112)39-110-38-57(80(90,91)92)64-66-65(67(66)79(88,89)73(64)110)60(109-27-25-106(2)26-28-109)18-15-47-13-16-49(51-9-7-11-53-70(51)107(3)101-75(53)103-119(5,115)116)68(96-47)59(34-42-31-45(84)36-46(85)32-42)99-62(113)40-111-74-63(72(100-111)81(93,94)95)55-37-56(55)78(74,86)87/h7-14,16-17,29-32,35-36,38,55-56,58-60,65-67,114H,21-28,33-34,37,39-40H2,1-6H3,(H,98,112)(H,99,113)(H,101,103)(H,102,104)/t55-,56+,58-,59-,60?,65?,66-,67+/m0/s1.

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

2-[(2S,4S)-3-[3-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-ynyl]-5,5-difluoro-9-(trifluoromethyl)-7-azatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide has a molecular weight of 1713.69 g/mol, XLogP of 11.24, 20 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-3-[3-[6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-ynyl]-5,5-difluoro-9-(trifluoromethyl)-7-azatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethynyl]-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 134186336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).