4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one

C47H47F3N8O3 — CID 137411257

About 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one

4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one (PubChem CID 137411257) has the molecular formula C47H47F3N8O3 and a molecular weight of 828.94 g/mol. Its IUPAC name is 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one
• PubChem CID: 137411257
• Molecular Formula: C47H47F3N8O3
• Molecular Weight: 828.94 g/mol
• Exact Mass: 828.37
• IUPAC Name: 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one
• SMILES: CC[C@@H]([C@H](C)OCc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cccn6)c6ccccc6F)nc5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C47H47F3N8O3/c1-3-43(34(2)61-31-35-10-5-4-6-11-35)58-45(59)57(33-53-58)40-21-19-39(20-22-40)55-28-26-54(27-29-55)38-17-14-36(15-18-38)37-16-23-44(51-30-37)47(49,50)46(60,32-56-25-9-24-52-56)41-12-7-8-13-42(41)48/h4-25,30,33-34,43,60H,3,26-29,31-32H2,1-2H3/t34-,43-,46?/m0/s1
• InChIKey: KRPPKUDFSVZNGV-BNGQMOSWSA-N
• XLogP: 7.99
• TPSA: 106.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.94
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one (CID 137411257) is 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one is CC[C@@H]([C@H](C)OCc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cccn6)c6ccccc6F)nc5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one?

The InChIKey is KRPPKUDFSVZNGV-BNGQMOSWSA-N. The full InChI is InChI=1S/C47H47F3N8O3/c1-3-43(34(2)61-31-35-10-5-4-6-11-35)58-45(59)57(33-53-58)40-21-19-39(20-22-40)55-28-26-54(27-29-55)38-17-14-36(15-18-38)37-16-23-44(51-30-37)47(49,50)46(60,32-56-25-9-24-52-56)41-12-7-8-13-42(41)48/h4-25,30,33-34,43,60H,3,26-29,31-32H2,1-2H3/t34-,43-,46?/m0/s1.

What are the key properties of 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one?

4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one has a molecular weight of 828.94 g/mol, XLogP of 7.99, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[6-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 137411257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).