2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-4-methylpyridine-3-carboxylic acid

C19H14Cl3N3O3 — CID 87802322

About 2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-4-methylpyridine-3-carboxylic acid

2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-4-methylpyridine-3-carboxylic acid (PubChem CID 87802322) has the molecular formula C19H14Cl3N3O3 and a molecular weight of 438.70 g/mol. Its IUPAC name is 2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-4-methylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-4-methylpyridine-3-carboxylic acid
• PubChem CID: 87802322
• Molecular Formula: C19H14Cl3N3O3
• Molecular Weight: 438.70 g/mol
• Exact Mass: 437.01
• IUPAC Name: 2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-4-methylpyridine-3-carboxylic acid
• SMILES: Cc1[nH]c(C(=O)Nc2ccc(-c3cnc(Cl)c(C(=O)O)c3C)cc2)c(Cl)c1Cl
• InChI: InChI=1S/C19H14Cl3N3O3/c1-8-12(7-23-17(22)13(8)19(27)28)10-3-5-11(6-4-10)25-18(26)16-15(21)14(20)9(2)24-16/h3-7,24H,1-2H3,(H,25,26)(H,27,28)
• InChIKey: IUHBOCIKRHTVNV-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.70
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-4-methylpyridine-3-carboxylic acid?

The IUPAC name of 2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-4-methylpyridine-3-carboxylic acid (CID 87802322) is 2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-4-methylpyridine-3-carboxylic acid.

What is the SMILES notation for 2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-4-methylpyridine-3-carboxylic acid?

The canonical SMILES for 2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-4-methylpyridine-3-carboxylic acid is Cc1[nH]c(C(=O)Nc2ccc(-c3cnc(Cl)c(C(=O)O)c3C)cc2)c(Cl)c1Cl.

What is the InChIKey of 2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-4-methylpyridine-3-carboxylic acid?

The InChIKey is IUHBOCIKRHTVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3N3O3/c1-8-12(7-23-17(22)13(8)19(27)28)10-3-5-11(6-4-10)25-18(26)16-15(21)14(20)9(2)24-16/h3-7,24H,1-2H3,(H,25,26)(H,27,28).

What are the key properties of 2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-4-methylpyridine-3-carboxylic acid?

2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-4-methylpyridine-3-carboxylic acid has a molecular weight of 438.70 g/mol, XLogP of 5.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-4-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 87802322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).