5-[(5-chloro-7-fluoro-1-benzofuran-3-carbonyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide

C23H18ClFN4O3 — CID 167512505

IUPAC5-[(5-chloro-7-fluoro-1-benzofuran-3-carbonyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c2coc3c(F)cc(Cl)cc23)c1
InChIInChI=1S/C23H18ClFN4O3/c1-12-5-3-4-6-18(12)28-21-19(7-13(10-27-21)22(30)26-2)29-23(31)16-11-32-20-15(16)8-14(24)9-17(20)25/h3-11H,1-2H3,(H,26,30)(H,27,28)(H,29,31)
InChIKeyCLJPATHJMWWLNQ-UHFFFAOYSA-N
MW452.87 g/mol
LogP5.28
Rot. Bonds5

About 5-[(5-chloro-7-fluoro-1-benzofuran-3-carbonyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide

5-[(5-chloro-7-fluoro-1-benzofuran-3-carbonyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide (PubChem CID 167512505) has the molecular formula C23H18ClFN4O3 and a molecular weight of 452.87 g/mol. Its IUPAC name is 5-[(5-chloro-7-fluoro-1-benzofuran-3-carbonyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(5-chloro-7-fluoro-1-benzofuran-3-carbonyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
PubChem CID167512505
Molecular FormulaC23H18ClFN4O3
Molecular Weight452.87 g/mol
Exact Mass452.11
IUPAC Name5-[(5-chloro-7-fluoro-1-benzofuran-3-carbonyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c2coc3c(F)cc(Cl)cc23)c1
InChIInChI=1S/C23H18ClFN4O3/c1-12-5-3-4-6-18(12)28-21-19(7-13(10-27-21)22(30)26-2)29-23(31)16-11-32-20-15(16)8-14(24)9-17(20)25/h3-11H,1-2H3,(H,26,30)(H,27,28)(H,29,31)
InChIKeyCLJPATHJMWWLNQ-UHFFFAOYSA-N
XLogP5.28
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.87
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-7-fluoro-1-benzofuran-3-carbonyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide?
The IUPAC name of 5-[(5-chloro-7-fluoro-1-benzofuran-3-carbonyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide (CID 167512505) is 5-[(5-chloro-7-fluoro-1-benzofuran-3-carbonyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide.
What is the SMILES notation for 5-[(5-chloro-7-fluoro-1-benzofuran-3-carbonyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide?
The canonical SMILES for 5-[(5-chloro-7-fluoro-1-benzofuran-3-carbonyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide is CNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c2coc3c(F)cc(Cl)cc23)c1.
What is the InChIKey of 5-[(5-chloro-7-fluoro-1-benzofuran-3-carbonyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide?
The InChIKey is CLJPATHJMWWLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O3/c1-12-5-3-4-6-18(12)28-21-19(7-13(10-27-21)22(30)26-2)29-23(31)16-11-32-20-15(16)8-14(24)9-17(20)25/h3-11H,1-2H3,(H,26,30)(H,27,28)(H,29,31).
What are the key properties of 5-[(5-chloro-7-fluoro-1-benzofuran-3-carbonyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide?
5-[(5-chloro-7-fluoro-1-benzofuran-3-carbonyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide has a molecular weight of 452.87 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-7-fluoro-1-benzofuran-3-carbonyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 167512505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).