ethyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate

C32H24F5N3O3 — CID 59130519

About ethyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate

ethyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate (PubChem CID 59130519) has the molecular formula C32H24F5N3O3 and a molecular weight of 593.55 g/mol. Its IUPAC name is ethyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate
• PubChem CID: 59130519
• Molecular Formula: C32H24F5N3O3
• Molecular Weight: 593.55 g/mol
• Exact Mass: 593.17
• IUPAC Name: ethyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate
• SMILES: CCOC(=O)/C=C/COc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(F)c5F)nc-4c3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H24F5N3O3/c1-2-42-29(41)7-4-16-43-22-12-13-23(25(17-22)32(35,36)37)21-10-8-20(9-11-21)18-40-15-14-27-28(19-40)39-31(38-27)24-5-3-6-26(33)30(24)34/h3-15,17,19H,2,16,18H2,1H3/b7-4+
• InChIKey: YJZGLOWGIXIHQG-QPJJXVBHSA-N
• XLogP: 7.56
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.55
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate?

The IUPAC name of ethyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate (CID 59130519) is ethyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate.

What is the SMILES notation for ethyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate?

The canonical SMILES for ethyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate is CCOC(=O)/C=C/COc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(F)c5F)nc-4c3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of ethyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate?

The InChIKey is YJZGLOWGIXIHQG-QPJJXVBHSA-N. The full InChI is InChI=1S/C32H24F5N3O3/c1-2-42-29(41)7-4-16-43-22-12-13-23(25(17-22)32(35,36)37)21-10-8-20(9-11-21)18-40-15-14-27-28(19-40)39-31(38-27)24-5-3-6-26(33)30(24)34/h3-15,17,19H,2,16,18H2,1H3/b7-4+.

What are the key properties of ethyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate?

ethyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate has a molecular weight of 593.55 g/mol, XLogP of 7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate is sourced from PubChem (CID 59130519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).