methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate

C29H22F5N5O3 — CID 58163895

IUPACmethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
SMILESCCCOc1ccc(-c2ccc(C(C(=O)OC)n3ccc4nc(-c5cccc(F)c5F)nc-4c3)nn2)c(C(F)(F)F)c1
InChIInChI=1S/C29H22F5N5O3/c1-3-13-42-16-7-8-17(19(14-16)29(32,33)34)21-9-10-23(38-37-21)26(28(40)41-2)39-12-11-22-24(15-39)36-27(35-22)18-5-4-6-20(30)25(18)31/h4-12,14-15,26H,3,13H2,1-2H3
InChIKeyXALIEOXPQAZROH-UHFFFAOYSA-N
MW583.52 g/mol
LogP6.36
Rot. Bonds8

About methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate

methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate (PubChem CID 58163895) has the molecular formula C29H22F5N5O3 and a molecular weight of 583.52 g/mol. Its IUPAC name is methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
PubChem CID58163895
Molecular FormulaC29H22F5N5O3
Molecular Weight583.52 g/mol
Exact Mass583.16
IUPAC Namemethyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
SMILESCCCOc1ccc(-c2ccc(C(C(=O)OC)n3ccc4nc(-c5cccc(F)c5F)nc-4c3)nn2)c(C(F)(F)F)c1
InChIInChI=1S/C29H22F5N5O3/c1-3-13-42-16-7-8-17(19(14-16)29(32,33)34)21-9-10-23(38-37-21)26(28(40)41-2)39-12-11-22-24(15-39)36-27(35-22)18-5-4-6-20(30)25(18)31/h4-12,14-15,26H,3,13H2,1-2H3
InChIKeyXALIEOXPQAZROH-UHFFFAOYSA-N
XLogP6.36
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate (CID 58163895) is methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate is CCCOc1ccc(-c2ccc(C(C(=O)OC)n3ccc4nc(-c5cccc(F)c5F)nc-4c3)nn2)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
The InChIKey is XALIEOXPQAZROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F5N5O3/c1-3-13-42-16-7-8-17(19(14-16)29(32,33)34)21-9-10-23(38-37-21)26(28(40)41-2)39-12-11-22-24(15-39)36-27(35-22)18-5-4-6-20(30)25(18)31/h4-12,14-15,26H,3,13H2,1-2H3.
What are the key properties of methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate has a molecular weight of 583.52 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate is sourced from PubChem (CID 58163895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).