2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide

C35H29F7N6O3 — CID 144694048

About 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide

2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide (PubChem CID 144694048) has the molecular formula C35H29F7N6O3 and a molecular weight of 714.64 g/mol. Its IUPAC name is 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide
• PubChem CID: 144694048
• Molecular Formula: C35H29F7N6O3
• Molecular Weight: 714.64 g/mol
• Exact Mass: 714.22
• IUPAC Name: 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide
• SMILES: C[C@H]1CC(F)(F)c2c1c(C(F)(F)F)nn2CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ncc1-c1ccc2c(c1)C(=O)NC2
• InChI: InChI=1S/C35H29F7N6O3/c1-17-13-34(38,39)31-28(17)30(35(40,41)42)47-48(31)16-27(49)45-25(10-18-8-21(36)12-22(37)9-18)29-24(15-43-26(46-29)6-7-33(2,3)51)19-4-5-20-14-44-32(50)23(20)11-19/h4-5,8-9,11-12,15,17,25,51H,10,13-14,16H2,1-3H3,(H,44,50)(H,45,49)/t17-,25-/m0/s1
• InChIKey: VGCFEJKDBDPUTN-GKVSMKOHSA-N
• XLogP: 5.70
• TPSA: 122.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.64
LogP ≤ 5	5.70
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 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide?

The IUPAC name of 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide (CID 144694048) is 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide.

What is the SMILES notation for 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide?

The canonical SMILES for 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide is C[C@H]1CC(F)(F)c2c1c(C(F)(F)F)nn2CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ncc1-c1ccc2c(c1)C(=O)NC2.

What is the InChIKey of 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide?

The InChIKey is VGCFEJKDBDPUTN-GKVSMKOHSA-N. The full InChI is InChI=1S/C35H29F7N6O3/c1-17-13-34(38,39)31-28(17)30(35(40,41)42)47-48(31)16-27(49)45-25(10-18-8-21(36)12-22(37)9-18)29-24(15-43-26(46-29)6-7-33(2,3)51)19-4-5-20-14-44-32(50)23(20)11-19/h4-5,8-9,11-12,15,17,25,51H,10,13-14,16H2,1-3H3,(H,44,50)(H,45,49)/t17-,25-/m0/s1.

What are the key properties of 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide?

2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide has a molecular weight of 714.64 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-(3-oxo-1,2-dihydroisoindol-5-yl)pyrimidin-4-yl]ethyl]acetamide is sourced from PubChem (CID 144694048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).