5-[(3-bromo-5-fluorobenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide

C21H18BrFN4O2 — CID 169410452

IUPAC5-[(3-bromo-5-fluorobenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c2cc(F)cc(Br)c2)c1
InChIInChI=1S/C21H18BrFN4O2/c1-12-5-3-4-6-17(12)26-19-18(9-14(11-25-19)20(28)24-2)27-21(29)13-7-15(22)10-16(23)8-13/h3-11H,1-2H3,(H,24,28)(H,25,26)(H,27,29)
InChIKeyCJLMSAJFQMAPAZ-UHFFFAOYSA-N
MW457.30 g/mol
LogP4.65
Rot. Bonds5

About 5-[(3-bromo-5-fluorobenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide

5-[(3-bromo-5-fluorobenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide (PubChem CID 169410452) has the molecular formula C21H18BrFN4O2 and a molecular weight of 457.30 g/mol. Its IUPAC name is 5-[(3-bromo-5-fluorobenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(3-bromo-5-fluorobenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
PubChem CID169410452
Molecular FormulaC21H18BrFN4O2
Molecular Weight457.30 g/mol
Exact Mass456.06
IUPAC Name5-[(3-bromo-5-fluorobenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c2cc(F)cc(Br)c2)c1
InChIInChI=1S/C21H18BrFN4O2/c1-12-5-3-4-6-17(12)26-19-18(9-14(11-25-19)20(28)24-2)27-21(29)13-7-15(22)10-16(23)8-13/h3-11H,1-2H3,(H,24,28)(H,25,26)(H,27,29)
InChIKeyCJLMSAJFQMAPAZ-UHFFFAOYSA-N
XLogP4.65
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.30
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-fluorobenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide?
The IUPAC name of 5-[(3-bromo-5-fluorobenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide (CID 169410452) is 5-[(3-bromo-5-fluorobenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide.
What is the SMILES notation for 5-[(3-bromo-5-fluorobenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide?
The canonical SMILES for 5-[(3-bromo-5-fluorobenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide is CNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c2cc(F)cc(Br)c2)c1.
What is the InChIKey of 5-[(3-bromo-5-fluorobenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide?
The InChIKey is CJLMSAJFQMAPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN4O2/c1-12-5-3-4-6-17(12)26-19-18(9-14(11-25-19)20(28)24-2)27-21(29)13-7-15(22)10-16(23)8-13/h3-11H,1-2H3,(H,24,28)(H,25,26)(H,27,29).
What are the key properties of 5-[(3-bromo-5-fluorobenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide?
5-[(3-bromo-5-fluorobenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide has a molecular weight of 457.30 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-fluorobenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 169410452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).