N-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxamide

C21H17ClN6O — CID 52948089

IUPACN-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxamide
SMILESCc1ncn(-c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(C)n2)n1
InChIInChI=1S/C21H17ClN6O/c1-13-16(7-9-20(25-13)28-12-24-14(2)27-28)21(29)26-15-6-8-18(22)17(11-15)19-5-3-4-10-23-19/h3-12H,1-2H3,(H,26,29)
InChIKeyJEUOZPIRCVUJQQ-UHFFFAOYSA-N
MW404.86 g/mol
LogP4.25
Rot. Bonds4

About N-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxamide

N-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxamide (PubChem CID 52948089) has the molecular formula C21H17ClN6O and a molecular weight of 404.86 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxamide
PubChem CID52948089
Molecular FormulaC21H17ClN6O
Molecular Weight404.86 g/mol
Exact Mass404.12
IUPAC NameN-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxamide
SMILESCc1ncn(-c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(C)n2)n1
InChIInChI=1S/C21H17ClN6O/c1-13-16(7-9-20(25-13)28-12-24-14(2)27-28)21(29)26-15-6-8-18(22)17(11-15)19-5-3-4-10-23-19/h3-12H,1-2H3,(H,26,29)
InChIKeyJEUOZPIRCVUJQQ-UHFFFAOYSA-N
XLogP4.25
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxamide (CID 52948089) is N-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxamide is Cc1ncn(-c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(C)n2)n1.
What is the InChIKey of N-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxamide?
The InChIKey is JEUOZPIRCVUJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O/c1-13-16(7-9-20(25-13)28-12-24-14(2)27-28)21(29)26-15-6-8-18(22)17(11-15)19-5-3-4-10-23-19/h3-12H,1-2H3,(H,26,29).
What are the key properties of N-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxamide?
N-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxamide has a molecular weight of 404.86 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 52948089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).