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

C29H20F5N3O3 — CID 59130509

IUPACmethyl 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(F)c5F)nc-4c3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C29H20F5N3O3/c1-39-26(38)16-40-19-9-10-20(22(13-19)29(32,33)34)18-7-5-17(6-8-18)14-37-12-11-24-25(15-37)36-28(35-24)21-3-2-4-23(30)27(21)31/h2-13,15H,14,16H2,1H3
InChIKeyQVHRCBZPKCKTKE-UHFFFAOYSA-N
MW553.49 g/mol
LogP6.61
Rot. Bonds7

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

methyl 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetate (PubChem CID 59130509) has the molecular formula C29H20F5N3O3 and a molecular weight of 553.49 g/mol. Its IUPAC name is methyl 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetate
PubChem CID59130509
Molecular FormulaC29H20F5N3O3
Molecular Weight553.49 g/mol
Exact Mass553.14
IUPAC Namemethyl 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(F)c5F)nc-4c3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C29H20F5N3O3/c1-39-26(38)16-40-19-9-10-20(22(13-19)29(32,33)34)18-7-5-17(6-8-18)14-37-12-11-24-25(15-37)36-28(35-24)21-3-2-4-23(30)27(21)31/h2-13,15H,14,16H2,1H3
InChIKeyQVHRCBZPKCKTKE-UHFFFAOYSA-N
XLogP6.61
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of methyl 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetate (CID 59130509) is methyl 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetate is COC(=O)COc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(F)c5F)nc-4c3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetate?
The InChIKey is QVHRCBZPKCKTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F5N3O3/c1-39-26(38)16-40-19-9-10-20(22(13-19)29(32,33)34)18-7-5-17(6-8-18)14-37-12-11-24-25(15-37)36-28(35-24)21-3-2-4-23(30)27(21)31/h2-13,15H,14,16H2,1H3.
What are the key properties of methyl 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetate?
methyl 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetate has a molecular weight of 553.49 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 59130509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).