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

C18H12Cl3N3O3 — CID 11846213

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

2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyridine-3-carboxylic acid (PubChem CID 11846213) has the molecular formula C18H12Cl3N3O3 and a molecular weight of 424.67 g/mol. Its IUPAC name is 2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyridine-3-carboxylic acid
• PubChem CID: 11846213
• Molecular Formula: C18H12Cl3N3O3
• Molecular Weight: 424.67 g/mol
• Exact Mass: 422.99
• IUPAC Name: 2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyridine-3-carboxylic acid
• SMILES: Cc1[nH]c(C(=O)Nc2ccc(-c3cnc(Cl)c(C(=O)O)c3)cc2)c(Cl)c1Cl
• InChI: InChI=1S/C18H12Cl3N3O3/c1-8-13(19)14(20)15(23-8)17(25)24-11-4-2-9(3-5-11)10-6-12(18(26)27)16(21)22-7-10/h2-7,23H,1H3,(H,24,25)(H,26,27)
• InChIKey: QSZZZZFNZUZBRA-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.67
LogP ≤ 5	5.30
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]pyridine-3-carboxylic acid?

The IUPAC name of 2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyridine-3-carboxylic acid (CID 11846213) is 2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyridine-3-carboxylic acid is Cc1[nH]c(C(=O)Nc2ccc(-c3cnc(Cl)c(C(=O)O)c3)cc2)c(Cl)c1Cl.

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

The InChIKey is QSZZZZFNZUZBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3N3O3/c1-8-13(19)14(20)15(23-8)17(25)24-11-4-2-9(3-5-11)10-6-12(18(26)27)16(21)22-7-10/h2-7,23H,1H3,(H,24,25)(H,26,27).

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

2-chloro-5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyridine-3-carboxylic acid has a molecular weight of 424.67 g/mol, XLogP of 5.30, 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]pyridine-3-carboxylic acid is sourced from PubChem (CID 11846213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).