N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide

C37H27F7N6O2 — CID 166972166

About N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide (PubChem CID 166972166) has the molecular formula C37H27F7N6O2 and a molecular weight of 720.65 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide
• PubChem CID: 166972166
• Molecular Formula: C37H27F7N6O2
• Molecular Weight: 720.65 g/mol
• Exact Mass: 720.21
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide
• SMILES: Cc1[nH]nc2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C#C[C@H]43)c12
• InChI: InChI=1S/C37H27F7N6O2/c1-18-30-23(5-4-6-27(30)48-47-18)24-8-7-22(11-12-35(2,3)52)45-32(24)28(15-19-13-20(38)16-21(39)14-19)46-29(51)17-50-34-31(33(49-50)37(42,43)44)25-9-10-26(25)36(34,40)41/h4-8,13-14,16,25-26,28,52H,15,17H2,1-3H3,(H,46,51)(H,47,48)/t25-,26+,28-/m0/s1
• InChIKey: PNYOFDXITFQPEL-REUBFRLUSA-N
• XLogP: 6.47
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.65
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide (CID 166972166) is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide.

What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide is Cc1[nH]nc2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C#C[C@H]43)c12.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

The InChIKey is PNYOFDXITFQPEL-REUBFRLUSA-N. The full InChI is InChI=1S/C37H27F7N6O2/c1-18-30-23(5-4-6-27(30)48-47-18)24-8-7-22(11-12-35(2,3)52)45-32(24)28(15-19-13-20(38)16-21(39)14-19)46-29(51)17-50-34-31(33(49-50)37(42,43)44)25-9-10-26(25)36(34,40)41/h4-8,13-14,16,25-26,28,52H,15,17H2,1-3H3,(H,46,51)(H,47,48)/t25-,26+,28-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide has a molecular weight of 720.65 g/mol, XLogP of 6.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide is sourced from PubChem (CID 166972166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).