4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid

C28H29ClN4O4 — CID 177211000

About 4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid

4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid (PubChem CID 177211000) has the molecular formula C28H29ClN4O4 and a molecular weight of 521.02 g/mol. Its IUPAC name is 4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid
• PubChem CID: 177211000
• Molecular Formula: C28H29ClN4O4
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.19
• IUPAC Name: 4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid
• SMILES: CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2ccc(C(=O)O)c(C)c2)C1
• InChI: InChI=1S/C28H29ClN4O4/c1-16(2)19-7-5-6-8-22(19)28(14-33(15-28)18-9-10-20(26(35)36)17(3)11-18)27(37)32-23-13-31-24(29)12-21(23)25(34)30-4/h5-13,16H,14-15H2,1-4H3,(H,30,34)(H,32,37)(H,35,36)
• InChIKey: VRGFCGQPLQTPDL-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid?

The IUPAC name of 4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid (CID 177211000) is 4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid?

The canonical SMILES for 4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid is CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2ccc(C(=O)O)c(C)c2)C1.

What is the InChIKey of 4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid?

The InChIKey is VRGFCGQPLQTPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4/c1-16(2)19-7-5-6-8-22(19)28(14-33(15-28)18-9-10-20(26(35)36)17(3)11-18)27(37)32-23-13-31-24(29)12-21(23)25(34)30-4/h5-13,16H,14-15H2,1-4H3,(H,30,34)(H,32,37)(H,35,36).

What are the key properties of 4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid?

4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid has a molecular weight of 521.02 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 177211000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).