5-[(3-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]pyridine-3-carboxylic acid

C22H24ClN5O3 — CID 53094424

About 5-[(3-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]pyridine-3-carboxylic acid

5-[(3-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]pyridine-3-carboxylic acid (PubChem CID 53094424) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 5-[(3-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(3-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]pyridine-3-carboxylic acid
• PubChem CID: 53094424
• Molecular Formula: C22H24ClN5O3
• Molecular Weight: 441.92 g/mol
• Exact Mass: 441.16
• IUPAC Name: 5-[(3-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]pyridine-3-carboxylic acid
• SMILES: Cc1nn(C)c(C)c1CCN(C)c1ncc(NC(=O)c2cccc(Cl)c2)cc1C(=O)O
• InChI: InChI=1S/C22H24ClN5O3/c1-13-18(14(2)28(4)26-13)8-9-27(3)20-19(22(30)31)11-17(12-24-20)25-21(29)15-6-5-7-16(23)10-15/h5-7,10-12H,8-9H2,1-4H3,(H,25,29)(H,30,31)
• InChIKey: UVULRLWQSJOGAY-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.92
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]pyridine-3-carboxylic acid?

The IUPAC name of 5-[(3-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]pyridine-3-carboxylic acid (CID 53094424) is 5-[(3-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[(3-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[(3-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]pyridine-3-carboxylic acid is Cc1nn(C)c(C)c1CCN(C)c1ncc(NC(=O)c2cccc(Cl)c2)cc1C(=O)O.

What is the InChIKey of 5-[(3-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]pyridine-3-carboxylic acid?

The InChIKey is UVULRLWQSJOGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-13-18(14(2)28(4)26-13)8-9-27(3)20-19(22(30)31)11-17(12-24-20)25-21(29)15-6-5-7-16(23)10-15/h5-7,10-12H,8-9H2,1-4H3,(H,25,29)(H,30,31).

What are the key properties of 5-[(3-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]pyridine-3-carboxylic acid?

5-[(3-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]pyridine-3-carboxylic acid has a molecular weight of 441.92 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53094424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).