tert-butyl 2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetate

C31H26F3N3O3 — CID 59130472

IUPACtert-butyl 2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cc(F)ccc1-c1ccc(Cn2ccc3nc(-c4cccc(F)c4F)nc-3c2)cc1
InChIInChI=1S/C31H26F3N3O3/c1-31(2,3)40-28(38)18-39-27-15-21(32)11-12-22(27)20-9-7-19(8-10-20)16-37-14-13-25-26(17-37)36-30(35-25)23-5-4-6-24(33)29(23)34/h4-15,17H,16,18H2,1-3H3
InChIKeyCLBWDPLOQALFTP-UHFFFAOYSA-N
MW545.56 g/mol
LogP6.90
Rot. Bonds7

About tert-butyl 2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetate

tert-butyl 2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetate (PubChem CID 59130472) has the molecular formula C31H26F3N3O3 and a molecular weight of 545.56 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetate
PubChem CID59130472
Molecular FormulaC31H26F3N3O3
Molecular Weight545.56 g/mol
Exact Mass545.19
IUPAC Nametert-butyl 2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cc(F)ccc1-c1ccc(Cn2ccc3nc(-c4cccc(F)c4F)nc-3c2)cc1
InChIInChI=1S/C31H26F3N3O3/c1-31(2,3)40-28(38)18-39-27-15-21(32)11-12-22(27)20-9-7-19(8-10-20)16-37-14-13-25-26(17-37)36-30(35-25)23-5-4-6-24(33)29(23)34/h4-15,17H,16,18H2,1-3H3
InChIKeyCLBWDPLOQALFTP-UHFFFAOYSA-N
XLogP6.90
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetate (CID 59130472) is tert-butyl 2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetate is CC(C)(C)OC(=O)COc1cc(F)ccc1-c1ccc(Cn2ccc3nc(-c4cccc(F)c4F)nc-3c2)cc1.
What is the InChIKey of tert-butyl 2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetate?
The InChIKey is CLBWDPLOQALFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O3/c1-31(2,3)40-28(38)18-39-27-15-21(32)11-12-22(27)20-9-7-19(8-10-20)16-37-14-13-25-26(17-37)36-30(35-25)23-5-4-6-24(33)29(23)34/h4-15,17H,16,18H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetate?
tert-butyl 2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetate has a molecular weight of 545.56 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetate is sourced from PubChem (CID 59130472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).