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

C22H20BrFN4O2 — CID 176510187

IUPAC5-[[2-(3-bromo-2-fluorophenyl)acetyl]amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)Cc2cccc(Br)c2F)c1
InChIInChI=1S/C22H20BrFN4O2/c1-13-6-3-4-9-17(13)28-21-18(10-15(12-26-21)22(30)25-2)27-19(29)11-14-7-5-8-16(23)20(14)24/h3-10,12H,11H2,1-2H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyMZJKEHHLJZUFCW-UHFFFAOYSA-N
MW471.33 g/mol
LogP4.58
Rot. Bonds6

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

5-[[2-(3-bromo-2-fluorophenyl)acetyl]amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide (PubChem CID 176510187) has the molecular formula C22H20BrFN4O2 and a molecular weight of 471.33 g/mol. Its IUPAC name is 5-[[2-(3-bromo-2-fluorophenyl)acetyl]amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-(3-bromo-2-fluorophenyl)acetyl]amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
PubChem CID176510187
Molecular FormulaC22H20BrFN4O2
Molecular Weight471.33 g/mol
Exact Mass470.08
IUPAC Name5-[[2-(3-bromo-2-fluorophenyl)acetyl]amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)Cc2cccc(Br)c2F)c1
InChIInChI=1S/C22H20BrFN4O2/c1-13-6-3-4-9-17(13)28-21-18(10-15(12-26-21)22(30)25-2)27-19(29)11-14-7-5-8-16(23)20(14)24/h3-10,12H,11H2,1-2H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyMZJKEHHLJZUFCW-UHFFFAOYSA-N
XLogP4.58
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-bromo-2-fluorophenyl)acetyl]amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide?
The IUPAC name of 5-[[2-(3-bromo-2-fluorophenyl)acetyl]amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide (CID 176510187) is 5-[[2-(3-bromo-2-fluorophenyl)acetyl]amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-(3-bromo-2-fluorophenyl)acetyl]amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide?
The canonical SMILES for 5-[[2-(3-bromo-2-fluorophenyl)acetyl]amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide is CNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)Cc2cccc(Br)c2F)c1.
What is the InChIKey of 5-[[2-(3-bromo-2-fluorophenyl)acetyl]amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide?
The InChIKey is MZJKEHHLJZUFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN4O2/c1-13-6-3-4-9-17(13)28-21-18(10-15(12-26-21)22(30)25-2)27-19(29)11-14-7-5-8-16(23)20(14)24/h3-10,12H,11H2,1-2H3,(H,25,30)(H,26,28)(H,27,29).
What are the key properties of 5-[[2-(3-bromo-2-fluorophenyl)acetyl]amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide?
5-[[2-(3-bromo-2-fluorophenyl)acetyl]amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide has a molecular weight of 471.33 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-bromo-2-fluorophenyl)acetyl]amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 176510187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).