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-hydroxypentan-3-yl]-1,2,4-triazol-3-one

C40H41F3N8O3 — CID 130176768

IUPAC4-[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-hydroxypentan-3-yl]-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cccn6)c6ccccc6F)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C40H41F3N8O3/c1-3-36(28(2)52)51-38(53)50(27-46-51)33-16-14-32(15-17-33)48-23-21-47(22-24-48)31-12-9-29(10-13-31)30-11-18-37(44-25-30)40(42,43)39(54,26-49-20-6-19-45-49)34-7-4-5-8-35(34)41/h4-20,25,27-28,36,52,54H,3,21-24,26H2,1-2H3/t28-,36-,39?/m0/s1
InChIKeyVSBIXORJZGPXKK-ZACGOVEKSA-N
MW738.82 g/mol
LogP5.77
Rot. Bonds12

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-hydroxypentan-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-hydroxypentan-3-yl]-1,2,4-triazol-3-one (PubChem CID 130176768) has the molecular formula C40H41F3N8O3 and a molecular weight of 738.82 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-hydroxypentan-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[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-hydroxypentan-3-yl]-1,2,4-triazol-3-one
PubChem CID130176768
Molecular FormulaC40H41F3N8O3
Molecular Weight738.82 g/mol
Exact Mass738.33
IUPAC Name4-[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-hydroxypentan-3-yl]-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6cccn6)c6ccccc6F)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C40H41F3N8O3/c1-3-36(28(2)52)51-38(53)50(27-46-51)33-16-14-32(15-17-33)48-23-21-47(22-24-48)31-12-9-29(10-13-31)30-11-18-37(44-25-30)40(42,43)39(54,26-49-20-6-19-45-49)34-7-4-5-8-35(34)41/h4-20,25,27-28,36,52,54H,3,21-24,26H2,1-2H3/t28-,36-,39?/m0/s1
InChIKeyVSBIXORJZGPXKK-ZACGOVEKSA-N
XLogP5.77
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.82
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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-hydroxypentan-3-yl]-1,2,4-triazol-3-one with MolForge

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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-hydroxypentan-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-hydroxypentan-3-yl]-1,2,4-triazol-3-one (CID 130176768) 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-hydroxypentan-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-hydroxypentan-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-hydroxypentan-3-yl]-1,2,4-triazol-3-one is CC[C@@H]([C@H](C)O)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-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
The InChIKey is VSBIXORJZGPXKK-ZACGOVEKSA-N. The full InChI is InChI=1S/C40H41F3N8O3/c1-3-36(28(2)52)51-38(53)50(27-46-51)33-16-14-32(15-17-33)48-23-21-47(22-24-48)31-12-9-29(10-13-31)30-11-18-37(44-25-30)40(42,43)39(54,26-49-20-6-19-45-49)34-7-4-5-8-35(34)41/h4-20,25,27-28,36,52,54H,3,21-24,26H2,1-2H3/t28-,36-,39?/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-hydroxypentan-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-hydroxypentan-3-yl]-1,2,4-triazol-3-one has a molecular weight of 738.82 g/mol, XLogP of 5.77, 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-[1,1-difluoro-2-(2-fluorophenyl)-2-hydroxy-3-pyrazol-1-ylpropyl]-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 130176768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).