2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide

C36H31F7N6O2 — CID 144693636

About 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide

2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 144693636) has the molecular formula C36H31F7N6O2 and a molecular weight of 712.67 g/mol. Its IUPAC name is 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide
• PubChem CID: 144693636
• Molecular Formula: C36H31F7N6O2
• Molecular Weight: 712.67 g/mol
• Exact Mass: 712.24
• IUPAC Name: 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide
• SMILES: Cc1[nH]nc2cccc(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@H](C)C4)c12
• InChI: InChI=1S/C36H31F7N6O2/c1-18-12-26-32(36(41,42)43)48-49(33(26)35(18,39)40)17-29(50)45-28(15-20-13-21(37)16-22(38)14-20)31-25(9-8-23(44-31)10-11-34(3,4)51)24-6-5-7-27-30(24)19(2)46-47-27/h5-9,13-14,16,18,28,51H,12,15,17H2,1-4H3,(H,45,50)(H,46,47)/t18-,28?/m1/s1
• InChIKey: YUCBIUBXRVQJKC-KUFXBUICSA-N
• XLogP: 6.93
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.67
LogP ≤ 5	6.93
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 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide?

The IUPAC name of 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide (CID 144693636) is 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide.

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

The canonical SMILES for 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide is Cc1[nH]nc2cccc(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@H](C)C4)c12.

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

The InChIKey is YUCBIUBXRVQJKC-KUFXBUICSA-N. The full InChI is InChI=1S/C36H31F7N6O2/c1-18-12-26-32(36(41,42)43)48-49(33(26)35(18,39)40)17-29(50)45-28(15-20-13-21(37)16-22(38)14-20)31-25(9-8-23(44-31)10-11-34(3,4)51)24-6-5-7-27-30(24)19(2)46-47-27/h5-9,13-14,16,18,28,51H,12,15,17H2,1-4H3,(H,45,50)(H,46,47)/t18-,28?/m1/s1.

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

2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 712.67 g/mol, XLogP of 6.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 144693636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).