6-[[1-[(2,4-difluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid

C21H19F2N3O3 — CID 141220818

About 6-[[1-[(2,4-difluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid

6-[[1-[(2,4-difluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 141220818) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is 6-[[1-[(2,4-difluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[1-[(2,4-difluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
• PubChem CID: 141220818
• Molecular Formula: C21H19F2N3O3
• Molecular Weight: 399.40 g/mol
• Exact Mass: 399.14
• IUPAC Name: 6-[[1-[(2,4-difluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
• SMILES: CC(C)c1cc(C(=O)Nc2ccc(C(=O)O)cn2)n(Cc2ccc(F)cc2F)c1
• InChI: InChI=1S/C21H19F2N3O3/c1-12(2)15-7-18(20(27)25-19-6-4-13(9-24-19)21(28)29)26(11-15)10-14-3-5-16(22)8-17(14)23/h3-9,11-12H,10H2,1-2H3,(H,28,29)(H,24,25,27)
• InChIKey: RBRDKZALROHIJR-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.40
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(2,4-difluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid?

The IUPAC name of 6-[[1-[(2,4-difluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid (CID 141220818) is 6-[[1-[(2,4-difluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[1-[(2,4-difluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[[1-[(2,4-difluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid is CC(C)c1cc(C(=O)Nc2ccc(C(=O)O)cn2)n(Cc2ccc(F)cc2F)c1.

What is the InChIKey of 6-[[1-[(2,4-difluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid?

The InChIKey is RBRDKZALROHIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-12(2)15-7-18(20(27)25-19-6-4-13(9-24-19)21(28)29)26(11-15)10-14-3-5-16(22)8-17(14)23/h3-9,11-12H,10H2,1-2H3,(H,28,29)(H,24,25,27).

What are the key properties of 6-[[1-[(2,4-difluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid?

6-[[1-[(2,4-difluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 399.40 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[(2,4-difluorophenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 141220818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).