2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide

C24H23FN6O2 — CID 118148774

IUPAC2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
SMILESCOc1cc(C)cc(Cn2cc(CNC(=O)c3cccnc3Nc3ccc(F)cc3)nn2)c1
InChIInChI=1S/C24H23FN6O2/c1-16-10-17(12-21(11-16)33-2)14-31-15-20(29-30-31)13-27-24(32)22-4-3-9-26-23(22)28-19-7-5-18(25)6-8-19/h3-12,15H,13-14H2,1-2H3,(H,26,28)(H,27,32)
InChIKeyQGAYGOMYQYWDPL-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.85
Rot. Bonds8

About 2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide

2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide (PubChem CID 118148774) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
PubChem CID118148774
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
SMILESCOc1cc(C)cc(Cn2cc(CNC(=O)c3cccnc3Nc3ccc(F)cc3)nn2)c1
InChIInChI=1S/C24H23FN6O2/c1-16-10-17(12-21(11-16)33-2)14-31-15-20(29-30-31)13-27-24(32)22-4-3-9-26-23(22)28-19-7-5-18(25)6-8-19/h3-12,15H,13-14H2,1-2H3,(H,26,28)(H,27,32)
InChIKeyQGAYGOMYQYWDPL-UHFFFAOYSA-N
XLogP3.85
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide (CID 118148774) is 2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide is COc1cc(C)cc(Cn2cc(CNC(=O)c3cccnc3Nc3ccc(F)cc3)nn2)c1.
What is the InChIKey of 2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The InChIKey is QGAYGOMYQYWDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-16-10-17(12-21(11-16)33-2)14-31-15-20(29-30-31)13-27-24(32)22-4-3-9-26-23(22)28-19-7-5-18(25)6-8-19/h3-12,15H,13-14H2,1-2H3,(H,26,28)(H,27,32).
What are the key properties of 2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide has a molecular weight of 446.49 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 118148774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).