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

C32H27N3O3 — CID 66558642

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

1-[4-[4-[5-methyl-4-[[6-(3-methylphenyl)-2-pyridinyl]amino]-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66558642) has the molecular formula C32H27N3O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-[4-[4-[5-methyl-4-[[6-(3-methylphenyl)-2-pyridinyl]amino]-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[5-methyl-4-[[6-(3-methylphenyl)-2-pyridinyl]amino]-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 66558642
• Molecular Formula: C32H27N3O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.21
• IUPAC Name: 1-[4-[4-[5-methyl-4-[[6-(3-methylphenyl)-2-pyridinyl]amino]-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1cccc(-c2cccc(Nc3c(-c4ccc(-c5ccc(C6(C(=O)O)CC6)cc5)cc4)noc3C)n2)c1
• InChI: InChI=1S/C32H27N3O3/c1-20-5-3-6-25(19-20)27-7-4-8-28(33-27)34-29-21(2)38-35-30(29)24-11-9-22(10-12-24)23-13-15-26(16-14-23)32(17-18-32)31(36)37/h3-16,19H,17-18H2,1-2H3,(H,33,34)(H,36,37)
• InChIKey: FAUAISWESVOCOW-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[5-methyl-4-[[6-(3-methylphenyl)-2-pyridinyl]amino]-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66558642) is 1-[4-[4-[5-methyl-4-[[6-(3-methylphenyl)-2-pyridinyl]amino]-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[4-[5-methyl-4-[[6-(3-methylphenyl)-2-pyridinyl]amino]-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1cccc(-c2cccc(Nc3c(-c4ccc(-c5ccc(C6(C(=O)O)CC6)cc5)cc4)noc3C)n2)c1.

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

The InChIKey is FAUAISWESVOCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O3/c1-20-5-3-6-25(19-20)27-7-4-8-28(33-27)34-29-21(2)38-35-30(29)24-11-9-22(10-12-24)23-13-15-26(16-14-23)32(17-18-32)31(36)37/h3-16,19H,17-18H2,1-2H3,(H,33,34)(H,36,37).

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

1-[4-[4-[5-methyl-4-[[6-(3-methylphenyl)-2-pyridinyl]amino]-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 501.59 g/mol, XLogP of 7.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-methyl-4-[[6-(3-methylphenyl)-2-pyridinyl]amino]-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66558642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).