N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazine-1-carbonyl)amino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide

C40H38F7N9O3 — CID 135267278

About N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazine-1-carbonyl)amino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide

N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazine-1-carbonyl)amino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide (PubChem CID 135267278) has the molecular formula C40H38F7N9O3 and a molecular weight of 825.79 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazine-1-carbonyl)amino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazine-1-carbonyl)amino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide
• PubChem CID: 135267278
• Molecular Formula: C40H38F7N9O3
• Molecular Weight: 825.79 g/mol
• Exact Mass: 825.30
• IUPAC Name: N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazine-1-carbonyl)amino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide
• SMILES: CN1CCN(C(=O)Nc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4C(Cc4cc(F)cc(F)c4)NC(=O)n4nc(C(F)(F)F)c5c4C(F)(F)CC5)cccc23)CC1
• InChI: InChI=1S/C40H38F7N9O3/c1-38(2,59)12-10-25-8-9-26(27-6-5-7-28-32(27)54(4)52-35(28)50-36(57)55-16-14-53(3)15-17-55)31(48-25)30(20-22-18-23(41)21-24(42)19-22)49-37(58)56-34-29(11-13-39(34,43)44)33(51-56)40(45,46)47/h5-9,18-19,21,30,59H,11,13-17,20H2,1-4H3,(H,49,58)(H,50,52,57)
• InChIKey: VJTUAOSTDVZAFH-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 133.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.79
LogP ≤ 5	6.61
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 N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazine-1-carbonyl)amino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide?

The IUPAC name of N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazine-1-carbonyl)amino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide (CID 135267278) is N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazine-1-carbonyl)amino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide.

What is the SMILES notation for N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazine-1-carbonyl)amino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide?

The canonical SMILES for N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazine-1-carbonyl)amino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide is CN1CCN(C(=O)Nc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4C(Cc4cc(F)cc(F)c4)NC(=O)n4nc(C(F)(F)F)c5c4C(F)(F)CC5)cccc23)CC1.

What is the InChIKey of N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazine-1-carbonyl)amino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide?

The InChIKey is VJTUAOSTDVZAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F7N9O3/c1-38(2,59)12-10-25-8-9-26(27-6-5-7-28-32(27)54(4)52-35(28)50-36(57)55-16-14-53(3)15-17-55)31(48-25)30(20-22-18-23(41)21-24(42)19-22)49-37(58)56-34-29(11-13-39(34,43)44)33(51-56)40(45,46)47/h5-9,18-19,21,30,59H,11,13-17,20H2,1-4H3,(H,49,58)(H,50,52,57).

What are the key properties of N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazine-1-carbonyl)amino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide?

N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazine-1-carbonyl)amino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide has a molecular weight of 825.79 g/mol, XLogP of 6.61, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-[1-methyl-3-[(4-methylpiperazine-1-carbonyl)amino]indazol-7-yl]-2-pyridinyl]ethyl]-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazole-1-carboxamide is sourced from PubChem (CID 135267278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).