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-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one

C40H40F4N8O3 — CID 137407270

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-(2-hydroxypentan-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-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one (PubChem CID 137407270) has the molecular formula C40H40F4N8O3 and a molecular weight of 756.81 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-(2-hydroxypentan-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-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one
• PubChem CID: 137407270
• Molecular Formula: C40H40F4N8O3
• Molecular Weight: 756.81 g/mol
• Exact Mass: 756.32
• 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-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one
• SMILES: CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cccn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C40H40F4N8O3/c1-3-36(27(2)53)52-38(54)51(26-47-52)33-13-11-32(12-14-33)49-21-19-48(20-22-49)31-9-5-28(6-10-31)29-7-16-37(45-24-29)40(43,44)39(55,25-50-18-4-17-46-50)34-15-8-30(41)23-35(34)42/h4-18,23-24,26-27,36,53,55H,3,19-22,25H2,1-2H3
• InChIKey: XHJHXYAFDYCZEY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 117.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.81
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
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-(2-hydroxypentan-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-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one (CID 137407270) 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-(2-hydroxypentan-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-(2-hydroxypentan-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-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one is CCC(C(C)O)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-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one?

The InChIKey is XHJHXYAFDYCZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F4N8O3/c1-3-36(27(2)53)52-38(54)51(26-47-52)33-13-11-32(12-14-33)49-21-19-48(20-22-49)31-9-5-28(6-10-31)29-7-16-37(45-24-29)40(43,44)39(55,25-50-18-4-17-46-50)34-15-8-30(41)23-35(34)42/h4-18,23-24,26-27,36,53,55H,3,19-22,25H2,1-2H3.

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-(2-hydroxypentan-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-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one has a molecular weight of 756.81 g/mol, XLogP of 5.91, 12 rotatable bonds, 2 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-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 137407270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).