methyl 1-methyl-5-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate

C13H18F3N3O2 — CID 170735314

IUPACmethyl 1-methyl-5-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate
SMILESCOC(=O)c1nc2c(n1C)CCN(CCCC(F)(F)F)C2
InChIInChI=1S/C13H18F3N3O2/c1-18-10-4-7-19(6-3-5-13(14,15)16)8-9(10)17-11(18)12(20)21-2/h3-8H2,1-2H3
InChIKeyRCERIKBHZPKYTI-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.91
Rot. Bonds4

About methyl 1-methyl-5-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate

methyl 1-methyl-5-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate (PubChem CID 170735314) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is methyl 1-methyl-5-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate
PubChem CID170735314
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Namemethyl 1-methyl-5-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate
SMILESCOC(=O)c1nc2c(n1C)CCN(CCCC(F)(F)F)C2
InChIInChI=1S/C13H18F3N3O2/c1-18-10-4-7-19(6-3-5-13(14,15)16)8-9(10)17-11(18)12(20)21-2/h3-8H2,1-2H3
InChIKeyRCERIKBHZPKYTI-UHFFFAOYSA-N
XLogP1.91
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-methyl-5-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

5-tert-butyl 2-methyl 3-methyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-2,5-dicarboxylate
CID 146158040
methyl 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-2-carboxylate dihydrochloride
CID 137964366
(5-methyl-1-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742570
(2-methylpiperidin-1-yl)-(5-methyl-1-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742575
ethyl 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-2-carboxylate
CID 18537976
tert-butyl 3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 69158540
tert-butyl 1,4-dimethyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 69516381
tert-butyl 1-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 69517637
3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid
CID 69517819
Ethyl 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate
CID 118155222
methyl 1-methyl-5-(5,5,5-trifluoropentyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate
CID 170734815
methyl 5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate
CID 170735030

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate?
The IUPAC name of methyl 1-methyl-5-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate (CID 170735314) is methyl 1-methyl-5-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-methyl-5-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate is COC(=O)c1nc2c(n1C)CCN(CCCC(F)(F)F)C2.
What is the InChIKey of methyl 1-methyl-5-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate?
The InChIKey is RCERIKBHZPKYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-18-10-4-7-19(6-3-5-13(14,15)16)8-9(10)17-11(18)12(20)21-2/h3-8H2,1-2H3.
What are the key properties of methyl 1-methyl-5-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate?
methyl 1-methyl-5-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate has a molecular weight of 305.30 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate is sourced from PubChem (CID 170735314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).