4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid

C25H18F3NO5 — CID 58347406

About 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid

4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid (PubChem CID 58347406) has the molecular formula C25H18F3NO5 and a molecular weight of 469.42 g/mol. Its IUPAC name is 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid
• PubChem CID: 58347406
• Molecular Formula: C25H18F3NO5
• Molecular Weight: 469.42 g/mol
• Exact Mass: 469.11
• IUPAC Name: 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)O)c(F)c1
• InChI: InChI=1S/C25H18F3NO5/c1-13-2-5-16(29-22(13)14-3-6-17(23(31)32)18(26)10-14)12-21(30)24(8-9-24)15-4-7-19-20(11-15)34-25(27,28)33-19/h2-7,10-11H,8-9,12H2,1H3,(H,31,32)
• InChIKey: LIODECSVOJPHPI-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.42
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid?

The IUPAC name of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid (CID 58347406) is 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid?

The canonical SMILES for 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)O)c(F)c1.

What is the InChIKey of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid?

The InChIKey is LIODECSVOJPHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO5/c1-13-2-5-16(29-22(13)14-3-6-17(23(31)32)18(26)10-14)12-21(30)24(8-9-24)15-4-7-19-20(11-15)34-25(27,28)33-19/h2-7,10-11H,8-9,12H2,1H3,(H,31,32).

What are the key properties of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid?

4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid has a molecular weight of 469.42 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid is sourced from PubChem (CID 58347406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).