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

C23H21FN6O2 — CID 90681008

IUPAC2-(4-fluoroanilino)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
SMILESCOc1ccc(Cn2cc(CNC(=O)c3cccnc3Nc3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C23H21FN6O2/c1-32-20-10-4-16(5-11-20)14-30-15-19(28-29-30)13-26-23(31)21-3-2-12-25-22(21)27-18-8-6-17(24)7-9-18/h2-12,15H,13-14H2,1H3,(H,25,27)(H,26,31)
InChIKeySEISPUQWDXGNFZ-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.54
Rot. Bonds8

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

2-(4-fluoroanilino)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide (PubChem CID 90681008) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluoroanilino)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
PubChem CID90681008
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name2-(4-fluoroanilino)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
SMILESCOc1ccc(Cn2cc(CNC(=O)c3cccnc3Nc3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C23H21FN6O2/c1-32-20-10-4-16(5-11-20)14-30-15-19(28-29-30)13-26-23(31)21-3-2-12-25-22(21)27-18-8-6-17(24)7-9-18/h2-12,15H,13-14H2,1H3,(H,25,27)(H,26,31)
InChIKeySEISPUQWDXGNFZ-UHFFFAOYSA-N
XLogP3.54
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(4-fluoroanilino)-N-[[1-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-fluoroanilino)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide (CID 90681008) is 2-(4-fluoroanilino)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-fluoroanilino)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-fluoroanilino)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide is COc1ccc(Cn2cc(CNC(=O)c3cccnc3Nc3ccc(F)cc3)nn2)cc1.
What is the InChIKey of 2-(4-fluoroanilino)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The InChIKey is SEISPUQWDXGNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-32-20-10-4-16(5-11-20)14-30-15-19(28-29-30)13-26-23(31)21-3-2-12-25-22(21)27-18-8-6-17(24)7-9-18/h2-12,15H,13-14H2,1H3,(H,25,27)(H,26,31).
What are the key properties of 2-(4-fluoroanilino)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
2-(4-fluoroanilino)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide has a molecular weight of 432.46 g/mol, XLogP of 3.54, 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-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 90681008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).