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

C27H25ClF2N4O4 — CID 177211224

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

5-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluoropyridine-2-carboxylic acid (PubChem CID 177211224) has the molecular formula C27H25ClF2N4O4 and a molecular weight of 542.97 g/mol. Its IUPAC name is 5-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluoropyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluoropyridine-2-carboxylic acid
• PubChem CID: 177211224
• Molecular Formula: C27H25ClF2N4O4
• Molecular Weight: 542.97 g/mol
• Exact Mass: 542.15
• IUPAC Name: 5-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluoropyridine-2-carboxylic acid
• SMILES: CNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CN(c2cnc(C(=O)O)c(F)c2)C1
• InChI: InChI=1S/C27H25ClF2N4O4/c1-14(2)16-6-4-5-7-18(16)27(12-34(13-27)15-8-21(30)23(25(36)37)32-11-15)26(38)33-22-10-20(29)19(28)9-17(22)24(35)31-3/h4-11,14H,12-13H2,1-3H3,(H,31,35)(H,33,38)(H,36,37)
• InChIKey: XESRILJPKOFZGL-UHFFFAOYSA-N
• XLogP: 4.59
• 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	542.97
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluoropyridine-2-carboxylic acid (CID 177211224) is 5-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluoropyridine-2-carboxylic acid.

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

The canonical SMILES for 5-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluoropyridine-2-carboxylic acid is CNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CN(c2cnc(C(=O)O)c(F)c2)C1.

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

The InChIKey is XESRILJPKOFZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N4O4/c1-14(2)16-6-4-5-7-18(16)27(12-34(13-27)15-8-21(30)23(25(36)37)32-11-15)26(38)33-22-10-20(29)19(28)9-17(22)24(35)31-3/h4-11,14H,12-13H2,1-3H3,(H,31,35)(H,33,38)(H,36,37).

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

5-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluoropyridine-2-carboxylic acid has a molecular weight of 542.97 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 177211224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).