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

C31H22F5N3O3 — CID 59130516

IUPACmethyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate
SMILESCOC(=O)/C=C/COc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(F)c5F)nc-4c3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C31H22F5N3O3/c1-41-28(40)6-3-15-42-21-11-12-22(24(16-21)31(34,35)36)20-9-7-19(8-10-20)17-39-14-13-26-27(18-39)38-30(37-26)23-4-2-5-25(32)29(23)33/h2-14,16,18H,15,17H2,1H3/b6-3+
InChIKeyHDJARFAOADAJAR-ZZXKWVIFSA-N
MW579.53 g/mol
LogP7.17
Rot. Bonds8

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

methyl (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 59130516) has the molecular formula C31H22F5N3O3 and a molecular weight of 579.53 g/mol. Its IUPAC name is methyl (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 Namemethyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate
PubChem CID59130516
Molecular FormulaC31H22F5N3O3
Molecular Weight579.53 g/mol
Exact Mass579.16
IUPAC Namemethyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate
SMILESCOC(=O)/C=C/COc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(F)c5F)nc-4c3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C31H22F5N3O3/c1-41-28(40)6-3-15-42-21-11-12-22(24(16-21)31(34,35)36)20-9-7-19(8-10-20)17-39-14-13-26-27(18-39)38-30(37-26)23-4-2-5-25(32)29(23)33/h2-14,16,18H,15,17H2,1H3/b6-3+
InChIKeyHDJARFAOADAJAR-ZZXKWVIFSA-N
XLogP7.17
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.53
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (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 methyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate (CID 59130516) is methyl (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 methyl (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 methyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate is COC(=O)/C=C/COc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(F)c5F)nc-4c3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of methyl (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 HDJARFAOADAJAR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C31H22F5N3O3/c1-41-28(40)6-3-15-42-21-11-12-22(24(16-21)31(34,35)36)20-9-7-19(8-10-20)17-39-14-13-26-27(18-39)38-30(37-26)23-4-2-5-25(32)29(23)33/h2-14,16,18H,15,17H2,1H3/b6-3+.
What are the key properties of methyl (E)-4-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]but-2-enoate?
methyl (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 579.53 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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 59130516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).