5-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide

C26H22ClN3O3 — CID 25060902

IUPAC5-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cccc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIInChI=1S/C26H22ClN3O3/c1-32-23-9-8-17(11-24(23)33-2)14-30-26(31)22-13-20(18-5-3-7-21(27)12-18)16-29-25(22)19-6-4-10-28-15-19/h3-13,15-16H,14H2,1-2H3,(H,30,31)
InChIKeyHCBUJXNAUZXQJZ-UHFFFAOYSA-N
MW459.93 g/mol
LogP5.41
Rot. Bonds7

About 5-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide

5-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide (PubChem CID 25060902) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide
PubChem CID25060902
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name5-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cccc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIInChI=1S/C26H22ClN3O3/c1-32-23-9-8-17(11-24(23)33-2)14-30-26(31)22-13-20(18-5-3-7-21(27)12-18)16-29-25(22)19-6-4-10-28-15-19/h3-13,15-16H,14H2,1-2H3,(H,30,31)
InChIKeyHCBUJXNAUZXQJZ-UHFFFAOYSA-N
XLogP5.41
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide?
The IUPAC name of 5-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide (CID 25060902) is 5-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide.
What is the SMILES notation for 5-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide?
The canonical SMILES for 5-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide is COc1ccc(CNC(=O)c2cc(-c3cccc(Cl)c3)cnc2-c2cccnc2)cc1OC.
What is the InChIKey of 5-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide?
The InChIKey is HCBUJXNAUZXQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-32-23-9-8-17(11-24(23)33-2)14-30-26(31)22-13-20(18-5-3-7-21(27)12-18)16-29-25(22)19-6-4-10-28-15-19/h3-13,15-16H,14H2,1-2H3,(H,30,31).
What are the key properties of 5-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide?
5-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide has a molecular weight of 459.93 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide is sourced from PubChem (CID 25060902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).