4-[4-[4-[4-[6-[1-(3,4-difluoro-5-oxo-1H-pyrazol-2-yl)-2-(2,4-difluorophenyl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one

C40H40F4N8O3 — CID 142747097

About 4-[4-[4-[4-[6-[1-(3,4-difluoro-5-oxo-1H-pyrazol-2-yl)-2-(2,4-difluorophenyl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one

4-[4-[4-[4-[6-[1-(3,4-difluoro-5-oxo-1H-pyrazol-2-yl)-2-(2,4-difluorophenyl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (PubChem CID 142747097) has the molecular formula C40H40F4N8O3 and a molecular weight of 756.81 g/mol. Its IUPAC name is 4-[4-[4-[4-[6-[1-(3,4-difluoro-5-oxo-1H-pyrazol-2-yl)-2-(2,4-difluorophenyl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[6-[1-(3,4-difluoro-5-oxo-1H-pyrazol-2-yl)-2-(2,4-difluorophenyl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
• PubChem CID: 142747097
• Molecular Formula: C40H40F4N8O3
• Molecular Weight: 756.81 g/mol
• Exact Mass: 756.32
• IUPAC Name: 4-[4-[4-[4-[6-[1-(3,4-difluoro-5-oxo-1H-pyrazol-2-yl)-2-(2,4-difluorophenyl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
• SMILES: CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(C(C)c6ccc(F)cc6F)n6[nH]c(=O)c(F)c6F)nc5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C40H40F4N8O3/c1-4-35(25(3)53)51-40(55)50(23-46-51)31-13-11-30(12-14-31)49-19-17-48(18-20-49)29-9-5-26(6-10-29)27-7-16-34(45-22-27)37(52-38(44)36(43)39(54)47-52)24(2)32-15-8-28(41)21-33(32)42/h5-16,21-25,35,37,53H,4,17-20H2,1-3H3,(H,47,54)/t24?,25-,35-,37?/m0/s1
• InChIKey: YAMTXPPTQPEKCA-USKCYRFOSA-N
• XLogP: 6.19
• TPSA: 117.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.81
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(3,4-difluoro-5-oxo-1H-pyrazol-2-yl)-2-(2,4-difluorophenyl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[4-[6-[1-(3,4-difluoro-5-oxo-1H-pyrazol-2-yl)-2-(2,4-difluorophenyl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (CID 142747097) is 4-[4-[4-[4-[6-[1-(3,4-difluoro-5-oxo-1H-pyrazol-2-yl)-2-(2,4-difluorophenyl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[4-[4-[4-[6-[1-(3,4-difluoro-5-oxo-1H-pyrazol-2-yl)-2-(2,4-difluorophenyl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-[4-[4-[4-[6-[1-(3,4-difluoro-5-oxo-1H-pyrazol-2-yl)-2-(2,4-difluorophenyl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one is CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(C(C)c6ccc(F)cc6F)n6[nH]c(=O)c(F)c6F)nc5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 4-[4-[4-[4-[6-[1-(3,4-difluoro-5-oxo-1H-pyrazol-2-yl)-2-(2,4-difluorophenyl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?

The InChIKey is YAMTXPPTQPEKCA-USKCYRFOSA-N. The full InChI is InChI=1S/C40H40F4N8O3/c1-4-35(25(3)53)51-40(55)50(23-46-51)31-13-11-30(12-14-31)49-19-17-48(18-20-49)29-9-5-26(6-10-29)27-7-16-34(45-22-27)37(52-38(44)36(43)39(54)47-52)24(2)32-15-8-28(41)21-33(32)42/h5-16,21-25,35,37,53H,4,17-20H2,1-3H3,(H,47,54)/t24?,25-,35-,37?/m0/s1.

What are the key properties of 4-[4-[4-[4-[6-[1-(3,4-difluoro-5-oxo-1H-pyrazol-2-yl)-2-(2,4-difluorophenyl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?

4-[4-[4-[4-[6-[1-(3,4-difluoro-5-oxo-1H-pyrazol-2-yl)-2-(2,4-difluorophenyl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one has a molecular weight of 756.81 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[6-[1-(3,4-difluoro-5-oxo-1H-pyrazol-2-yl)-2-(2,4-difluorophenyl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 142747097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).