4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one

C38H39F3N10O3 — CID 137407242

IUPAC4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-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)(Cn6cnnn6)c6ccc(F)cc6)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C38H39F3N10O3/c1-3-34(26(2)52)51-36(53)50(25-44-51)33-15-13-32(14-16-33)48-20-18-47(19-21-48)31-11-4-27(5-12-31)28-6-17-35(42-22-28)38(40,41)37(54,23-49-24-43-45-46-49)29-7-9-30(39)10-8-29/h4-17,22,24-26,34,52,54H,3,18-21,23H2,1-2H3/t26-,34-,37?/m0/s1
InChIKeyQOKZUFIPRFYWEQ-UYFNCFDGSA-N
MW740.79 g/mol
LogP4.56
Rot. Bonds12

About 4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)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-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (PubChem CID 137407242) has the molecular formula C38H39F3N10O3 and a molecular weight of 740.79 g/mol. Its IUPAC name is 4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-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-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
PubChem CID137407242
Molecular FormulaC38H39F3N10O3
Molecular Weight740.79 g/mol
Exact Mass740.32
IUPAC Name4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-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)(Cn6cnnn6)c6ccc(F)cc6)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C38H39F3N10O3/c1-3-34(26(2)52)51-36(53)50(25-44-51)33-15-13-32(14-16-33)48-20-18-47(19-21-48)31-11-4-27(5-12-31)28-6-17-35(42-22-28)38(40,41)37(54,23-49-24-43-45-46-49)29-7-9-30(39)10-8-29/h4-17,22,24-26,34,52,54H,3,18-21,23H2,1-2H3/t26-,34-,37?/m0/s1
InChIKeyQOKZUFIPRFYWEQ-UYFNCFDGSA-N
XLogP4.56
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.79
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-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-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)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-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (CID 137407242) is 4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)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-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)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-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)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(F)(F)C(O)(Cn6cnnn6)c6ccc(F)cc6)nc5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
The InChIKey is QOKZUFIPRFYWEQ-UYFNCFDGSA-N. The full InChI is InChI=1S/C38H39F3N10O3/c1-3-34(26(2)52)51-36(53)50(25-44-51)33-15-13-32(14-16-33)48-20-18-47(19-21-48)31-11-4-27(5-12-31)28-6-17-35(42-22-28)38(40,41)37(54,23-49-24-43-45-46-49)29-7-9-30(39)10-8-29/h4-17,22,24-26,34,52,54H,3,18-21,23H2,1-2H3/t26-,34-,37?/m0/s1.
What are the key properties of 4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)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-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)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 740.79 g/mol, XLogP of 4.56, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)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 137407242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).