3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;azane;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine

C42H36F8N4O2 — CID 159300401

IUPAC3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;azane;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine
SMILESCc1ccc(-c2ccc(C(F)(F)C(O)(CN)c3ccc(F)cc3F)nc2)cc1.Cc1ccc(-c2ccc(C(F)(F)C3(c4ccc(F)cc4F)CO3)nc2)cc1.N
InChIInChI=1S/C21H18F4N2O.C21H15F4NO.H3N/c1-13-2-4-14(5-3-13)15-6-9-19(27-11-15)21(24,25)20(28,12-26)17-8-7-16(22)10-18(17)23;1-13-2-4-14(5-3-13)15-6-9-19(26-11-15)21(24,25)20(12-27-20)17-8-7-16(22)10-18(17)23;/h2-11,28H,12,26H2,1H3;2-11H,12H2,1H3;1H3
InChIKeyAGZFYAURIKVFRH-UHFFFAOYSA-N
MW780.76 g/mol
LogP9.79
Rot. Bonds9

About 3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;azane;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine

3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;azane;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine (PubChem CID 159300401) has the molecular formula C42H36F8N4O2 and a molecular weight of 780.76 g/mol. Its IUPAC name is 3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;azane;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine.

Molecular Properties

Compound Name3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;azane;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine
PubChem CID159300401
Molecular FormulaC42H36F8N4O2
Molecular Weight780.76 g/mol
Exact Mass780.27
IUPAC Name3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;azane;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine
SMILESCc1ccc(-c2ccc(C(F)(F)C(O)(CN)c3ccc(F)cc3F)nc2)cc1.Cc1ccc(-c2ccc(C(F)(F)C3(c4ccc(F)cc4F)CO3)nc2)cc1.N
InChIInChI=1S/C21H18F4N2O.C21H15F4NO.H3N/c1-13-2-4-14(5-3-13)15-6-9-19(27-11-15)21(24,25)20(28,12-26)17-8-7-16(22)10-18(17)23;1-13-2-4-14(5-3-13)15-6-9-19(26-11-15)21(24,25)20(12-27-20)17-8-7-16(22)10-18(17)23;/h2-11,28H,12,26H2,1H3;2-11H,12H2,1H3;1H3
InChIKeyAGZFYAURIKVFRH-UHFFFAOYSA-N
XLogP9.79
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.76
LogP ≤ 59.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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2-[4-[Difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383552
2-[[2-(2,4-Difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-fluorophenyl)pyridine
CID 58554526
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CID 86675445
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CID 87551493
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2-[2,3-Difluoro-4-[2-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]phenyl]ethyl]phenyl]-5-ethylpyridine
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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;azane;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine?
The IUPAC name of 3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;azane;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine (CID 159300401) is 3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;azane;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine.
What is the SMILES notation for 3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;azane;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine?
The canonical SMILES for 3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;azane;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine is Cc1ccc(-c2ccc(C(F)(F)C(O)(CN)c3ccc(F)cc3F)nc2)cc1.Cc1ccc(-c2ccc(C(F)(F)C3(c4ccc(F)cc4F)CO3)nc2)cc1.N.
What is the InChIKey of 3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;azane;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine?
The InChIKey is AGZFYAURIKVFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O.C21H15F4NO.H3N/c1-13-2-4-14(5-3-13)15-6-9-19(27-11-15)21(24,25)20(28,12-26)17-8-7-16(22)10-18(17)23;1-13-2-4-14(5-3-13)15-6-9-19(26-11-15)21(24,25)20(12-27-20)17-8-7-16(22)10-18(17)23;/h2-11,28H,12,26H2,1H3;2-11H,12H2,1H3;1H3.
What are the key properties of 3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;azane;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine?
3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;azane;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine has a molecular weight of 780.76 g/mol, XLogP of 9.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;azane;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-methylphenyl)pyridine is sourced from PubChem (CID 159300401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).