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

C31H23F2N3O3 — CID 52915310

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

1-[4-[4-[4-[[6-(2,5-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 52915310) has the molecular formula C31H23F2N3O3 and a molecular weight of 523.54 g/mol. Its IUPAC name is 1-[4-[4-[4-[[6-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 52915310
• Molecular Formula: C31H23F2N3O3
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.17
• IUPAC Name: 1-[4-[4-[4-[[6-(2,5-difluorophenyl)-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(-c2cc(F)ccc2F)n1
• InChI: InChI=1S/C31H23F2N3O3/c1-18-28(35-27-4-2-3-26(34-27)24-17-23(32)13-14-25(24)33)29(39-36-18)21-7-5-19(6-8-21)20-9-11-22(12-10-20)31(15-16-31)30(37)38/h2-14,17H,15-16H2,1H3,(H,34,35)(H,37,38)
• InChIKey: FPZPLFIGONUAPY-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[6-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 52915310) is 1-[4-[4-[4-[[6-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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(-c2cc(F)ccc2F)n1.

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

The InChIKey is FPZPLFIGONUAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N3O3/c1-18-28(35-27-4-2-3-26(34-27)24-17-23(32)13-14-25(24)33)29(39-36-18)21-7-5-19(6-8-21)20-9-11-22(12-10-20)31(15-16-31)30(37)38/h2-14,17H,15-16H2,1H3,(H,34,35)(H,37,38).

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

1-[4-[4-[4-[[6-(2,5-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 523.54 g/mol, XLogP of 7.52, 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-(2,5-difluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 52915310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).