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

C32H26FN3O3 — CID 51349163

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

1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51349163) has the molecular formula C32H26FN3O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is 1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-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)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 51349163
• Molecular Formula: C32H26FN3O3
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.20
• IUPAC Name: 1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-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(Cc2cccc(F)c2)n1
• InChI: InChI=1S/C32H26FN3O3/c1-20-29(35-28-7-3-6-27(34-28)19-21-4-2-5-26(33)18-21)30(39-36-20)24-10-8-22(9-11-24)23-12-14-25(15-13-23)32(16-17-32)31(37)38/h2-15,18H,16-17,19H2,1H3,(H,34,35)(H,37,38)
• InChIKey: WTFHOOSEZUTOLV-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	7.30
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)methyl]-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)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51349163) is 1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-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)methyl]-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)methyl]-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(Cc2cccc(F)c2)n1.

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

The InChIKey is WTFHOOSEZUTOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O3/c1-20-29(35-28-7-3-6-27(34-28)19-21-4-2-5-26(33)18-21)30(39-36-20)24-10-8-22(9-11-24)23-12-14-25(15-13-23)32(16-17-32)31(37)38/h2-15,18H,16-17,19H2,1H3,(H,34,35)(H,37,38).

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

1-[4-[4-[4-[[6-[(3-fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 519.58 g/mol, XLogP of 7.30, 8 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)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51349163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).