N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-oxo-2H-isoquinolin-5-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

C37H28F7N5O3 — CID 78322337

About N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-oxo-2H-isoquinolin-5-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-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-oxo-2H-isoquinolin-5-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 78322337) has the molecular formula C37H28F7N5O3 and a molecular weight of 723.65 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-oxo-2H-isoquinolin-5-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-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-oxo-2H-isoquinolin-5-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: 78322337
• Molecular Formula: C37H28F7N5O3
• Molecular Weight: 723.65 g/mol
• Exact Mass: 723.21
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-oxo-2H-isoquinolin-5-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: CC(C)(O)C#Cc1ccc(-c2cccc3c(=O)[nH]ccc23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1
• InChI: InChI=1S/C37H28F7N5O3/c1-35(2,52)10-8-21-6-7-24(22-4-3-5-25-23(22)9-11-45-34(25)51)31(46-21)28(14-18-12-19(38)15-20(39)13-18)47-29(50)17-49-33-30(32(48-49)37(42,43)44)26-16-27(26)36(33,40)41/h3-7,9,11-13,15,26-28,52H,14,16-17H2,1-2H3,(H,45,51)(H,47,50)/t26-,27+,28-/m0/s1
• InChIKey: YIQXEYJAWRSNBX-IARZGTGTSA-N
• XLogP: 6.52
• TPSA: 112.90 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	723.65
LogP ≤ 5	6.52
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-(1-oxo-2H-isoquinolin-5-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-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-oxo-2H-isoquinolin-5-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 78322337) is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-oxo-2H-isoquinolin-5-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-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-oxo-2H-isoquinolin-5-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-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-oxo-2H-isoquinolin-5-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 CC(C)(O)C#Cc1ccc(-c2cccc3c(=O)[nH]ccc23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-oxo-2H-isoquinolin-5-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 YIQXEYJAWRSNBX-IARZGTGTSA-N. The full InChI is InChI=1S/C37H28F7N5O3/c1-35(2,52)10-8-21-6-7-24(22-4-3-5-25-23(22)9-11-45-34(25)51)31(46-21)28(14-18-12-19(38)15-20(39)13-18)47-29(50)17-49-33-30(32(48-49)37(42,43)44)26-16-27(26)36(33,40)41/h3-7,9,11-13,15,26-28,52H,14,16-17H2,1-2H3,(H,45,51)(H,47,50)/t26-,27+,28-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-oxo-2H-isoquinolin-5-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-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-oxo-2H-isoquinolin-5-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 723.65 g/mol, XLogP of 6.52, 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-(1-oxo-2H-isoquinolin-5-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 78322337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).