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

C47H46F4N8O3 — CID 137411389

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

4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one (PubChem CID 137411389) has the molecular formula C47H46F4N8O3 and a molecular weight of 846.93 g/mol. Its IUPAC name is 4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one
• PubChem CID: 137411389
• Molecular Formula: C47H46F4N8O3
• Molecular Weight: 846.93 g/mol
• Exact Mass: 846.36
• IUPAC Name: 4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one
• SMILES: CCC([C@H](C)OCc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cccn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C47H46F4N8O3/c1-3-43(33(2)62-30-34-8-5-4-6-9-34)59-45(60)58(32-54-59)40-18-16-39(17-19-40)56-26-24-55(25-27-56)38-14-10-35(11-15-38)36-12-21-44(52-29-36)47(50,51)46(61,31-57-23-7-22-53-57)41-20-13-37(48)28-42(41)49/h4-23,28-29,32-33,43,61H,3,24-27,30-31H2,1-2H3/t33-,43?,46?/m0/s1
• InChIKey: QUYTXXCYJROJRU-WFHQSDKOSA-N
• XLogP: 8.13
• TPSA: 106.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.93
LogP ≤ 5	8.13
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-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one (CID 137411389) is 4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one is CCC([C@H](C)OCc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cccn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O.

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

The InChIKey is QUYTXXCYJROJRU-WFHQSDKOSA-N. The full InChI is InChI=1S/C47H46F4N8O3/c1-3-43(33(2)62-30-34-8-5-4-6-9-34)59-45(60)58(32-54-59)40-18-16-39(17-19-40)56-26-24-55(25-27-56)38-14-10-35(11-15-38)36-12-21-44(52-29-36)47(50,51)46(61,31-57-23-7-22-53-57)41-20-13-37(48)28-42(41)49/h4-23,28-29,32-33,43,61H,3,24-27,30-31H2,1-2H3/t33-,43?,46?/m0/s1.

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

4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one has a molecular weight of 846.93 g/mol, XLogP of 8.13, 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-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 137411389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).