2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-pyridinyl]ethyl]acetamide

C35H32F6N8O2 — CID 144694177

About 2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-pyridinyl]ethyl]acetamide

2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-pyridinyl]ethyl]acetamide (PubChem CID 144694177) has the molecular formula C35H32F6N8O2 and a molecular weight of 710.68 g/mol. Its IUPAC name is 2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-pyridinyl]ethyl]acetamide
• PubChem CID: 144694177
• Molecular Formula: C35H32F6N8O2
• Molecular Weight: 710.68 g/mol
• Exact Mass: 710.26
• IUPAC Name: 2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-pyridinyl]ethyl]acetamide
• SMILES: CNc1nnc2ccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C[C@@H]4C)cn12
• InChI: InChI=1S/C35H32F6N8O2/c1-18-15-35(40,41)31-28(18)30(32(38)39)47-49(31)17-27(50)44-25(13-19-11-21(36)14-22(37)12-19)29-24(7-6-23(43-29)9-10-34(2,3)51)20-5-8-26-45-46-33(42-4)48(26)16-20/h5-8,11-12,14,16,18,25,32,51H,13,15,17H2,1-4H3,(H,42,46)(H,44,50)/t18-,25-/m0/s1
• InChIKey: OJUMYTVROCBRMJ-BVZFJXPGSA-N
• XLogP: 6.07
• TPSA: 122.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.68
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-pyridinyl]ethyl]acetamide?

The IUPAC name of 2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-pyridinyl]ethyl]acetamide (CID 144694177) is 2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-pyridinyl]ethyl]acetamide.

What is the SMILES notation for 2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-pyridinyl]ethyl]acetamide?

The canonical SMILES for 2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-pyridinyl]ethyl]acetamide is CNc1nnc2ccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C[C@@H]4C)cn12.

What is the InChIKey of 2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-pyridinyl]ethyl]acetamide?

The InChIKey is OJUMYTVROCBRMJ-BVZFJXPGSA-N. The full InChI is InChI=1S/C35H32F6N8O2/c1-18-15-35(40,41)31-28(18)30(32(38)39)47-49(31)17-27(50)44-25(13-19-11-21(36)14-22(37)12-19)29-24(7-6-23(43-29)9-10-34(2,3)51)20-5-8-26-45-46-33(42-4)48(26)16-20/h5-8,11-12,14,16,18,25,32,51H,13,15,17H2,1-4H3,(H,42,46)(H,44,50)/t18-,25-/m0/s1.

What are the key properties of 2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-pyridinyl]ethyl]acetamide?

2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-pyridinyl]ethyl]acetamide has a molecular weight of 710.68 g/mol, XLogP of 6.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-(difluoromethyl)-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 144694177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).