N-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluorophenyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide

C26H21ClFN3O2 — CID 46191664

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluorophenyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cccc(F)c2)cc1Cl
InChIInChI=1S/C26H21ClFN3O2/c1-16-8-19(14-29-12-16)24-11-21(22(15-30-24)18-4-3-5-20(28)10-18)26(32)31-13-17-6-7-25(33-2)23(27)9-17/h3-12,14-15H,13H2,1-2H3,(H,31,32)
InChIKeyJWAOVTJGWBELRW-UHFFFAOYSA-N
MW461.92 g/mol
LogP5.85
Rot. Bonds6

About N-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluorophenyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide

N-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluorophenyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide (PubChem CID 46191664) has the molecular formula C26H21ClFN3O2 and a molecular weight of 461.92 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluorophenyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluorophenyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide
PubChem CID46191664
Molecular FormulaC26H21ClFN3O2
Molecular Weight461.92 g/mol
Exact Mass461.13
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluorophenyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cccc(F)c2)cc1Cl
InChIInChI=1S/C26H21ClFN3O2/c1-16-8-19(14-29-12-16)24-11-21(22(15-30-24)18-4-3-5-20(28)10-18)26(32)31-13-17-6-7-25(33-2)23(27)9-17/h3-12,14-15H,13H2,1-2H3,(H,31,32)
InChIKeyJWAOVTJGWBELRW-UHFFFAOYSA-N
XLogP5.85
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.92
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluorophenyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluorophenyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide (CID 46191664) is N-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluorophenyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluorophenyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluorophenyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide is COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cccc(F)c2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluorophenyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide?
The InChIKey is JWAOVTJGWBELRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O2/c1-16-8-19(14-29-12-16)24-11-21(22(15-30-24)18-4-3-5-20(28)10-18)26(32)31-13-17-6-7-25(33-2)23(27)9-17/h3-12,14-15H,13H2,1-2H3,(H,31,32).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluorophenyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide?
N-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluorophenyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide has a molecular weight of 461.92 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluorophenyl)-2-(5-methyl-3-pyridinyl)pyridine-4-carboxamide is sourced from PubChem (CID 46191664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).