2-[[4-(4-chloro-2-fluorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

C29H21ClF2N4O4 — CID 58032531

About 2-[[4-(4-chloro-2-fluorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

2-[[4-(4-chloro-2-fluorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 58032531) has the molecular formula C29H21ClF2N4O4 and a molecular weight of 562.96 g/mol. Its IUPAC name is 2-[[4-(4-chloro-2-fluorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-(4-chloro-2-fluorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• PubChem CID: 58032531
• Molecular Formula: C29H21ClF2N4O4
• Molecular Weight: 562.96 g/mol
• Exact Mass: 562.12
• IUPAC Name: 2-[[4-(4-chloro-2-fluorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• SMILES: Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cc(-c5ccc(Cl)cc5F)c[nH]4)C(=O)O)cc3F)no2)cc1
• InChI: InChI=1S/C29H21ClF2N4O4/c1-15-2-5-17(6-3-15)28-35-26(36-40-28)21-8-4-16(10-22(21)31)11-25(29(38)39)34-27(37)24-12-18(14-33-24)20-9-7-19(30)13-23(20)32/h2-10,12-14,25,33H,11H2,1H3,(H,34,37)(H,38,39)
• InChIKey: WZHVPWWCNGBEIL-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 121.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.96
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chloro-2-fluorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The IUPAC name of 2-[[4-(4-chloro-2-fluorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 58032531) is 2-[[4-(4-chloro-2-fluorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[[4-(4-chloro-2-fluorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[[4-(4-chloro-2-fluorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cc(-c5ccc(Cl)cc5F)c[nH]4)C(=O)O)cc3F)no2)cc1.

What is the InChIKey of 2-[[4-(4-chloro-2-fluorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The InChIKey is WZHVPWWCNGBEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF2N4O4/c1-15-2-5-17(6-3-15)28-35-26(36-40-28)21-8-4-16(10-22(21)31)11-25(29(38)39)34-27(37)24-12-18(14-33-24)20-9-7-19(30)13-23(20)32/h2-10,12-14,25,33H,11H2,1H3,(H,34,37)(H,38,39).

What are the key properties of 2-[[4-(4-chloro-2-fluorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

2-[[4-(4-chloro-2-fluorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 562.96 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chloro-2-fluorophenyl)-1H-pyrrole-2-carbonyl]amino]-3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 58032531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).