4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide

C21H19BrCl2N4O2 — CID 170206423

About 4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide

4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide (PubChem CID 170206423) has the molecular formula C21H19BrCl2N4O2 and a molecular weight of 510.22 g/mol. Its IUPAC name is 4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide
• PubChem CID: 170206423
• Molecular Formula: C21H19BrCl2N4O2
• Molecular Weight: 510.22 g/mol
• Exact Mass: 508.01
• IUPAC Name: 4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide
• SMILES: CCc1c(Br)cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC)n1-c1ncccc1Cl
• InChI: InChI=1S/C21H19BrCl2N4O2/c1-4-16-14(22)10-17(28(16)19-15(24)6-5-7-26-19)21(30)27-18-11(2)8-12(23)9-13(18)20(29)25-3/h5-10H,4H2,1-3H3,(H,25,29)(H,27,30)
• InChIKey: PZKFXLCVAUYETH-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.22
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide?

The IUPAC name of 4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide (CID 170206423) is 4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide.

What is the SMILES notation for 4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide?

The canonical SMILES for 4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide is CCc1c(Br)cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NC)n1-c1ncccc1Cl.

What is the InChIKey of 4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide?

The InChIKey is PZKFXLCVAUYETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl2N4O2/c1-4-16-14(22)10-17(28(16)19-15(24)6-5-7-26-19)21(30)27-18-11(2)8-12(23)9-13(18)20(29)25-3/h5-10H,4H2,1-3H3,(H,25,29)(H,27,30).

What are the key properties of 4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide?

4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide has a molecular weight of 510.22 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 170206423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).