N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(4-methoxyanilino)pyridine-3-carboxamide

C23H21FN6O2 — CID 90681010

IUPACN-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(4-methoxyanilino)pyridine-3-carboxamide
SMILESCOc1ccc(Nc2ncccc2C(=O)NCc2cn(Cc3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C23H21FN6O2/c1-32-20-10-8-18(9-11-20)27-22-21(3-2-12-25-22)23(31)26-13-19-15-30(29-28-19)14-16-4-6-17(24)7-5-16/h2-12,15H,13-14H2,1H3,(H,25,27)(H,26,31)
InChIKeyGCHMNHUJCWYLOB-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.54
Rot. Bonds8

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

N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(4-methoxyanilino)pyridine-3-carboxamide (PubChem CID 90681010) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(4-methoxyanilino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(4-methoxyanilino)pyridine-3-carboxamide
PubChem CID90681010
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC NameN-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(4-methoxyanilino)pyridine-3-carboxamide
SMILESCOc1ccc(Nc2ncccc2C(=O)NCc2cn(Cc3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C23H21FN6O2/c1-32-20-10-8-18(9-11-20)27-22-21(3-2-12-25-22)23(31)26-13-19-15-30(29-28-19)14-16-4-6-17(24)7-5-16/h2-12,15H,13-14H2,1H3,(H,25,27)(H,26,31)
InChIKeyGCHMNHUJCWYLOB-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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(4-methoxyanilino)pyridine-3-carboxamide?
The IUPAC name of N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(4-methoxyanilino)pyridine-3-carboxamide (CID 90681010) is N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(4-methoxyanilino)pyridine-3-carboxamide.
What is the SMILES notation for N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(4-methoxyanilino)pyridine-3-carboxamide?
The canonical SMILES for N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(4-methoxyanilino)pyridine-3-carboxamide is COc1ccc(Nc2ncccc2C(=O)NCc2cn(Cc3ccc(F)cc3)nn2)cc1.
What is the InChIKey of N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(4-methoxyanilino)pyridine-3-carboxamide?
The InChIKey is GCHMNHUJCWYLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-32-20-10-8-18(9-11-20)27-22-21(3-2-12-25-22)23(31)26-13-19-15-30(29-28-19)14-16-4-6-17(24)7-5-16/h2-12,15H,13-14H2,1H3,(H,25,27)(H,26,31).
What are the key properties of N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(4-methoxyanilino)pyridine-3-carboxamide?
N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(4-methoxyanilino)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 N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(4-methoxyanilino)pyridine-3-carboxamide is sourced from PubChem (CID 90681010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).