1-[4-[4-[4-[(6-bromo-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C25H20BrN3O3 — CID 87057760

About 1-[4-[4-[4-[(6-bromo-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[(6-bromo-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 87057760) has the molecular formula C25H20BrN3O3 and a molecular weight of 490.36 g/mol. Its IUPAC name is 1-[4-[4-[4-[(6-bromo-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[(6-bromo-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 87057760
• Molecular Formula: C25H20BrN3O3
• Molecular Weight: 490.36 g/mol
• Exact Mass: 489.07
• IUPAC Name: 1-[4-[4-[4-[(6-bromo-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Nc1cccc(Br)n1
• InChI: InChI=1S/C25H20BrN3O3/c1-15-22(28-21-4-2-3-20(26)27-21)23(32-29-15)18-7-5-16(6-8-18)17-9-11-19(12-10-17)25(13-14-25)24(30)31/h2-12H,13-14H2,1H3,(H,27,28)(H,30,31)
• InChIKey: BVDAOJGNQUXGBP-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.36
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
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 1-[4-[4-[4-[(6-bromo-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[4-[(6-bromo-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 87057760) is 1-[4-[4-[4-[(6-bromo-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[4-[(6-bromo-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-[(6-bromo-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Nc1cccc(Br)n1.

What is the InChIKey of 1-[4-[4-[4-[(6-bromo-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is BVDAOJGNQUXGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O3/c1-15-22(28-21-4-2-3-20(26)27-21)23(32-29-15)18-7-5-16(6-8-18)17-9-11-19(12-10-17)25(13-14-25)24(30)31/h2-12H,13-14H2,1H3,(H,27,28)(H,30,31).

What are the key properties of 1-[4-[4-[4-[(6-bromo-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[4-[(6-bromo-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 490.36 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[(6-bromo-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 87057760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).