6-chloro-5-fluoro-N-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide

C21H20ClFN4O — CID 10222542

IUPAC6-chloro-5-fluoro-N-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2cc(F)c(Cl)nc2NCc2ccncc2)cc1
InChIInChI=1S/C21H20ClFN4O/c1-13(2)15-3-5-16(6-4-15)26-21(28)17-11-18(23)19(22)27-20(17)25-12-14-7-9-24-10-8-14/h3-11,13H,12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyONNJAGRQSIAWEJ-UHFFFAOYSA-N
MW398.87 g/mol
LogP5.26
Rot. Bonds6

About 6-chloro-5-fluoro-N-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide

6-chloro-5-fluoro-N-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide (PubChem CID 10222542) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 6-chloro-5-fluoro-N-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-5-fluoro-N-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
PubChem CID10222542
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name6-chloro-5-fluoro-N-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2cc(F)c(Cl)nc2NCc2ccncc2)cc1
InChIInChI=1S/C21H20ClFN4O/c1-13(2)15-3-5-16(6-4-15)26-21(28)17-11-18(23)19(22)27-20(17)25-12-14-7-9-24-10-8-14/h3-11,13H,12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyONNJAGRQSIAWEJ-UHFFFAOYSA-N
XLogP5.26
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.87
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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5-Chloro-2-ethyl-9-methyl-13-[2-(pyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470666
5-Chloro-2-ethyl-9-methyl-13-(2-phenylethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470667
5-Chloro-2-ethyl-9-methyl-13-[(phenylamino)methyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470669
5-Chloro-2-ethyl-9-methyl-13-{[methyl(phenyl)amino]methyl}-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470674
13-{[(3-Aminophenyl)amino]methyl}-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470675

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-N-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-5-fluoro-N-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide (CID 10222542) is 6-chloro-5-fluoro-N-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-5-fluoro-N-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-5-fluoro-N-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide is CC(C)c1ccc(NC(=O)c2cc(F)c(Cl)nc2NCc2ccncc2)cc1.
What is the InChIKey of 6-chloro-5-fluoro-N-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?
The InChIKey is ONNJAGRQSIAWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c1-13(2)15-3-5-16(6-4-15)26-21(28)17-11-18(23)19(22)27-20(17)25-12-14-7-9-24-10-8-14/h3-11,13H,12H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 6-chloro-5-fluoro-N-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?
6-chloro-5-fluoro-N-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide has a molecular weight of 398.87 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-N-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 10222542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).