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

C31H24FN3O3 — CID 51349302

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

1-[4-[4-[4-[[6-(3-fluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51349302) has the molecular formula C31H24FN3O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 1-[4-[4-[4-[[6-(3-fluorophenyl)-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-(3-fluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 51349302
• Molecular Formula: C31H24FN3O3
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.18
• IUPAC Name: 1-[4-[4-[4-[[6-(3-fluorophenyl)-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(-c2cccc(F)c2)n1
• InChI: InChI=1S/C31H24FN3O3/c1-19-28(34-27-7-3-6-26(33-27)23-4-2-5-25(32)18-23)29(38-35-19)22-10-8-20(9-11-22)21-12-14-24(15-13-21)31(16-17-31)30(36)37/h2-15,18H,16-17H2,1H3,(H,33,34)(H,36,37)
• InChIKey: BIAMXPURYBRUOM-UHFFFAOYSA-N
• XLogP: 7.38
• 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	505.55
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[6-(3-fluorophenyl)-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-(3-fluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51349302) is 1-[4-[4-[4-[[6-(3-fluorophenyl)-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-(3-fluorophenyl)-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-(3-fluorophenyl)-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(-c2cccc(F)c2)n1.

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

The InChIKey is BIAMXPURYBRUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O3/c1-19-28(34-27-7-3-6-26(33-27)23-4-2-5-25(32)18-23)29(38-35-19)22-10-8-20(9-11-22)21-12-14-24(15-13-21)31(16-17-31)30(36)37/h2-15,18H,16-17H2,1H3,(H,33,34)(H,36,37).

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

1-[4-[4-[4-[[6-(3-fluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 505.55 g/mol, XLogP of 7.38, 7 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-(3-fluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51349302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).