2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid

C20H18F3N5O3 — CID 59410705

IUPAC2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid
SMILESCCN(CCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C20H18F3N5O3/c1-3-28(19(29)30)6-7-31-17-5-4-12(8-13(17)20(21,22)23)14-9-16-18(15(10-24)26-14)25-11-27(16)2/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,29,30)
InChIKeyXIUJVLNUCSLNPY-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.90
Rot. Bonds6

About 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid

2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid (PubChem CID 59410705) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid
PubChem CID59410705
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid
SMILESCCN(CCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C20H18F3N5O3/c1-3-28(19(29)30)6-7-31-17-5-4-12(8-13(17)20(21,22)23)14-9-16-18(15(10-24)26-14)25-11-27(16)2/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,29,30)
InChIKeyXIUJVLNUCSLNPY-UHFFFAOYSA-N
XLogP3.90
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid?
The IUPAC name of 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid (CID 59410705) is 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid.
What is the SMILES notation for 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid?
The canonical SMILES for 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid is CCN(CCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid?
The InChIKey is XIUJVLNUCSLNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-3-28(19(29)30)6-7-31-17-5-4-12(8-13(17)20(21,22)23)14-9-16-18(15(10-24)26-14)25-11-27(16)2/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid?
2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid has a molecular weight of 433.39 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid is sourced from PubChem (CID 59410705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).