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

C37H29F7N6O3 — CID 137315137

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

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(4-oxo-3H-quinazolin-8-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (PubChem CID 137315137) has the molecular formula C37H29F7N6O3 and a molecular weight of 738.66 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(4-oxo-3H-quinazolin-8-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(4-oxo-3H-quinazolin-8-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• PubChem CID: 137315137
• Molecular Formula: C37H29F7N6O3
• Molecular Weight: 738.66 g/mol
• Exact Mass: 738.22
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(4-oxo-3H-quinazolin-8-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• SMILES: CC(C)(O)C#Cc1ccc(-c2cccc3c(=O)[nH]cnc23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2CC[C@H]32)n1
• InChI: InChI=1S/C37H29F7N6O3/c1-35(2,53)11-10-21-6-7-23(22-4-3-5-25-30(22)45-17-46-34(25)52)31(47-21)27(14-18-12-19(38)15-20(39)13-18)48-28(51)16-50-33-29(32(49-50)37(42,43)44)24-8-9-26(24)36(33,40)41/h3-7,12-13,15,17,24,26-27,53H,8-9,14,16H2,1-2H3,(H,48,51)(H,45,46,52)/t24-,26+,27-/m0/s1
• InChIKey: JKPOXJWRUJLECC-OIKPOIBNSA-N
• XLogP: 6.30
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.66
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4-oxo-3H-quinazolin-8-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(4-oxo-3H-quinazolin-8-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (CID 137315137) is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(4-oxo-3H-quinazolin-8-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide.

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

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(4-oxo-3H-quinazolin-8-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is CC(C)(O)C#Cc1ccc(-c2cccc3c(=O)[nH]cnc23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2CC[C@H]32)n1.

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

The InChIKey is JKPOXJWRUJLECC-OIKPOIBNSA-N. The full InChI is InChI=1S/C37H29F7N6O3/c1-35(2,53)11-10-21-6-7-23(22-4-3-5-25-30(22)45-17-46-34(25)52)31(47-21)27(14-18-12-19(38)15-20(39)13-18)48-28(51)16-50-33-29(32(49-50)37(42,43)44)24-8-9-26(24)36(33,40)41/h3-7,12-13,15,17,24,26-27,53H,8-9,14,16H2,1-2H3,(H,48,51)(H,45,46,52)/t24-,26+,27-/m0/s1.

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

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(4-oxo-3H-quinazolin-8-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide has a molecular weight of 738.66 g/mol, XLogP of 6.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-(4-oxo-3H-quinazolin-8-yl)-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is sourced from PubChem (CID 137315137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).