2-decoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine

C26H33F3N4O — CID 150644469

IUPAC2-decoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine
SMILESCCCCCCCCCCOc1ncccc1NCc1cn[nH]c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H33F3N4O/c1-2-3-4-5-6-7-8-9-17-34-25-23(11-10-16-30-25)31-18-21-19-32-33-24(21)20-12-14-22(15-13-20)26(27,28)29/h10-16,19,31H,2-9,17-18H2,1H3,(H,32,33)
InChIKeyJAOUMBYNLNDOOF-UHFFFAOYSA-N
MW474.57 g/mol
LogP7.62
Rot. Bonds14

About 2-decoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine

2-decoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine (PubChem CID 150644469) has the molecular formula C26H33F3N4O and a molecular weight of 474.57 g/mol. Its IUPAC name is 2-decoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine.

Molecular Properties

Compound Name2-decoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine
PubChem CID150644469
Molecular FormulaC26H33F3N4O
Molecular Weight474.57 g/mol
Exact Mass474.26
IUPAC Name2-decoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine
SMILESCCCCCCCCCCOc1ncccc1NCc1cn[nH]c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H33F3N4O/c1-2-3-4-5-6-7-8-9-17-34-25-23(11-10-16-30-25)31-18-21-19-32-33-24(21)20-12-14-22(15-13-20)26(27,28)29/h10-16,19,31H,2-9,17-18H2,1H3,(H,32,33)
InChIKeyJAOUMBYNLNDOOF-UHFFFAOYSA-N
XLogP7.62
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-decoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine?
The IUPAC name of 2-decoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine (CID 150644469) is 2-decoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine.
What is the SMILES notation for 2-decoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine?
The canonical SMILES for 2-decoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine is CCCCCCCCCCOc1ncccc1NCc1cn[nH]c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-decoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine?
The InChIKey is JAOUMBYNLNDOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O/c1-2-3-4-5-6-7-8-9-17-34-25-23(11-10-16-30-25)31-18-21-19-32-33-24(21)20-12-14-22(15-13-20)26(27,28)29/h10-16,19,31H,2-9,17-18H2,1H3,(H,32,33).
What are the key properties of 2-decoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine?
2-decoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine has a molecular weight of 474.57 g/mol, XLogP of 7.62, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine is sourced from PubChem (CID 150644469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).