6-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-4-methylpyridine-3-carboxylic acid

C28H28ClFN4O4 — CID 177211283

About 6-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-4-methylpyridine-3-carboxylic acid

6-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-4-methylpyridine-3-carboxylic acid (PubChem CID 177211283) has the molecular formula C28H28ClFN4O4 and a molecular weight of 539.01 g/mol. Its IUPAC name is 6-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-4-methylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-4-methylpyridine-3-carboxylic acid
• PubChem CID: 177211283
• Molecular Formula: C28H28ClFN4O4
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.18
• IUPAC Name: 6-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-4-methylpyridine-3-carboxylic acid
• SMILES: CNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CN(c2cc(C)c(C(=O)O)cn2)C1
• InChI: InChI=1S/C28H28ClFN4O4/c1-15(2)17-7-5-6-8-20(17)28(13-34(14-28)24-9-16(3)19(12-32-24)26(36)37)27(38)33-23-11-22(30)21(29)10-18(23)25(35)31-4/h5-12,15H,13-14H2,1-4H3,(H,31,35)(H,33,38)(H,36,37)
• InChIKey: XTXKCYMVIGOSKH-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-4-methylpyridine-3-carboxylic acid?

The IUPAC name of 6-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-4-methylpyridine-3-carboxylic acid (CID 177211283) is 6-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-4-methylpyridine-3-carboxylic acid.

What is the SMILES notation for 6-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-4-methylpyridine-3-carboxylic acid?

The canonical SMILES for 6-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-4-methylpyridine-3-carboxylic acid is CNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CN(c2cc(C)c(C(=O)O)cn2)C1.

What is the InChIKey of 6-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-4-methylpyridine-3-carboxylic acid?

The InChIKey is XTXKCYMVIGOSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O4/c1-15(2)17-7-5-6-8-20(17)28(13-34(14-28)24-9-16(3)19(12-32-24)26(36)37)27(38)33-23-11-22(30)21(29)10-18(23)25(35)31-4/h5-12,15H,13-14H2,1-4H3,(H,31,35)(H,33,38)(H,36,37).

What are the key properties of 6-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-4-methylpyridine-3-carboxylic acid?

6-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-4-methylpyridine-3-carboxylic acid has a molecular weight of 539.01 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-4-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 177211283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).