4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-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

C40H41ClF2N8O3 — CID 137407144

IUPAC4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-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)c6cccc(Cl)c6)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C40H41ClF2N8O3/c1-3-36(28(2)52)51-38(53)50(27-46-51)35-15-13-34(14-16-35)48-22-20-47(21-23-48)33-11-8-29(9-12-33)30-10-17-37(44-25-30)40(42,43)39(54,26-49-19-5-18-45-49)31-6-4-7-32(41)24-31/h4-19,24-25,27-28,36,52,54H,3,20-23,26H2,1-2H3/t28-,36-,39?/m0/s1
InChIKeyCWTCNYYBWMMADR-ZACGOVEKSA-N
MW755.27 g/mol
LogP6.28
Rot. Bonds12

About 4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-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-[2-(3-chlorophenyl)-1,1-difluoro-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 137407144) has the molecular formula C40H41ClF2N8O3 and a molecular weight of 755.27 g/mol. Its IUPAC name is 4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-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-[2-(3-chlorophenyl)-1,1-difluoro-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 CID137407144
Molecular FormulaC40H41ClF2N8O3
Molecular Weight755.27 g/mol
Exact Mass754.30
IUPAC Name4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-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)c6cccc(Cl)c6)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C40H41ClF2N8O3/c1-3-36(28(2)52)51-38(53)50(27-46-51)35-15-13-34(14-16-35)48-22-20-47(21-23-48)33-11-8-29(9-12-33)30-10-17-37(44-25-30)40(42,43)39(54,26-49-19-5-18-45-49)31-6-4-7-32(41)24-31/h4-19,24-25,27-28,36,52,54H,3,20-23,26H2,1-2H3/t28-,36-,39?/m0/s1
InChIKeyCWTCNYYBWMMADR-ZACGOVEKSA-N
XLogP6.28
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.27
LogP ≤ 56.28
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-[2-(3-chlorophenyl)-1,1-difluoro-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-[2-(3-chlorophenyl)-1,1-difluoro-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-[2-(3-chlorophenyl)-1,1-difluoro-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 137407144) is 4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-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-[2-(3-chlorophenyl)-1,1-difluoro-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-[2-(3-chlorophenyl)-1,1-difluoro-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)c6cccc(Cl)c6)nc5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-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 CWTCNYYBWMMADR-ZACGOVEKSA-N. The full InChI is InChI=1S/C40H41ClF2N8O3/c1-3-36(28(2)52)51-38(53)50(27-46-51)35-15-13-34(14-16-35)48-22-20-47(21-23-48)33-11-8-29(9-12-33)30-10-17-37(44-25-30)40(42,43)39(54,26-49-19-5-18-45-49)31-6-4-7-32(41)24-31/h4-19,24-25,27-28,36,52,54H,3,20-23,26H2,1-2H3/t28-,36-,39?/m0/s1.
What are the key properties of 4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-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-[2-(3-chlorophenyl)-1,1-difluoro-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 755.27 g/mol, XLogP of 6.28, 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-(3-chlorophenyl)-1,1-difluoro-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 137407144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).