N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

C37H32F7N5O3 — CID 166972121

About N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 166972121) has the molecular formula C37H32F7N5O3 and a molecular weight of 727.68 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• PubChem CID: 166972121
• Molecular Formula: C37H32F7N5O3
• Molecular Weight: 727.68 g/mol
• Exact Mass: 727.24
• IUPAC Name: N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• SMILES: CC(C)(O)C#CC1=CCC(c2ccc3c(c2)C(=O)NC32CC2)C(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CC3)=N1
• InChI: InChI=1S/C37H32F7N5O3/c1-34(2,52)9-7-23-4-5-24(20-3-6-27-26(16-20)33(51)47-35(27)11-12-35)30(45-23)28(15-19-13-21(38)17-22(39)14-19)46-29(50)18-49-32-25(8-10-36(32,40)41)31(48-49)37(42,43)44/h3-4,6,13-14,16-17,24,28,52H,5,8,10-12,15,18H2,1-2H3,(H,46,50)(H,47,51)
• InChIKey: WKJXCZIXBNHZMU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 108.61 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	727.68
LogP ≤ 5	5.96
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-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 166972121) is N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The canonical SMILES for N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is CC(C)(O)C#CC1=CCC(c2ccc3c(c2)C(=O)NC32CC2)C(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CC3)=N1.

What is the InChIKey of N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The InChIKey is WKJXCZIXBNHZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F7N5O3/c1-34(2,52)9-7-23-4-5-24(20-3-6-27-26(16-20)33(51)47-35(27)11-12-35)30(45-23)28(15-19-13-21(38)17-22(39)14-19)46-29(50)18-49-32-25(8-10-36(32,40)41)31(48-49)37(42,43)44/h3-4,6,13-14,16-17,24,28,52H,5,8,10-12,15,18H2,1-2H3,(H,46,50)(H,47,51).

What are the key properties of N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 727.68 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-3,4-dihydropyridin-2-yl]ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 166972121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).