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

C22H21F2N3O3 — CID 25126536

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

6-[[1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 25126536) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is 6-[[1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
• PubChem CID: 25126536
• Molecular Formula: C22H21F2N3O3
• Molecular Weight: 413.42 g/mol
• Exact Mass: 413.16
• IUPAC Name: 6-[[1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid
• SMILES: CC(C)Cc1cc(C(=O)Nc2ccc(C(=O)O)cn2)n(Cc2ccc(F)c(F)c2)c1
• InChI: InChI=1S/C22H21F2N3O3/c1-13(2)7-15-9-19(21(28)26-20-6-4-16(10-25-20)22(29)30)27(12-15)11-14-3-5-17(23)18(24)8-14/h3-6,8-10,12-13H,7,11H2,1-2H3,(H,29,30)(H,25,26,28)
• InChIKey: NOZQWFYCRJRRPN-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.42
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-[[1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid (CID 25126536) is 6-[[1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[[1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid is CC(C)Cc1cc(C(=O)Nc2ccc(C(=O)O)cn2)n(Cc2ccc(F)c(F)c2)c1.

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

The InChIKey is NOZQWFYCRJRRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-13(2)7-15-9-19(21(28)26-20-6-4-16(10-25-20)22(29)30)27(12-15)11-14-3-5-17(23)18(24)8-14/h3-6,8-10,12-13H,7,11H2,1-2H3,(H,29,30)(H,25,26,28).

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

6-[[1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 413.42 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 25126536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).