methyl 1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate

C12H16F3N3O2 — CID 170735393

IUPACmethyl 1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate
SMILESCOC(=O)c1nc2c(n1C)CCN(CCC(F)(F)F)C2
InChIInChI=1S/C12H16F3N3O2/c1-17-9-3-5-18(6-4-12(13,14)15)7-8(9)16-10(17)11(19)20-2/h3-7H2,1-2H3
InChIKeyJGAFDWYBVSEATD-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.52
Rot. Bonds3

About methyl 1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate

methyl 1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate (PubChem CID 170735393) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is methyl 1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate
PubChem CID170735393
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Namemethyl 1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate
SMILESCOC(=O)c1nc2c(n1C)CCN(CCC(F)(F)F)C2
InChIInChI=1S/C12H16F3N3O2/c1-17-9-3-5-18(6-4-12(13,14)15)7-8(9)16-10(17)11(19)20-2/h3-7H2,1-2H3
InChIKeyJGAFDWYBVSEATD-UHFFFAOYSA-N
XLogP1.52
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 4-[(2-carbamoyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]bicyclo[2.2.1]heptane-1-carboxylate
CID 175808176
N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 170734966
methyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate
CID 165482936
5-benzyl-1-methyl-N-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 97442621
N-[2-chloro-3-[2-chloro-3-[[5-(2-cyclohexylethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 175763848
2-tert-butyl-6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridine
CID 129100146
methyl 4-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]piperidine-1-carboxylate
CID 75500546
1,5-diethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 175877860
5-benzyl-N-ethyl-1-methyl-N-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 97442624
N-[2-chloro-3-[2-chloro-3-(methylamino)phenyl]phenyl]-5-[2-[4-(difluoromethoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 170384167
lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide
CID 159733683
methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate
CID 146234785

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate?
The IUPAC name of methyl 1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate (CID 170735393) is methyl 1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate is COC(=O)c1nc2c(n1C)CCN(CCC(F)(F)F)C2.
What is the InChIKey of methyl 1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate?
The InChIKey is JGAFDWYBVSEATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-17-9-3-5-18(6-4-12(13,14)15)7-8(9)16-10(17)11(19)20-2/h3-7H2,1-2H3.
What are the key properties of methyl 1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate?
methyl 1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate has a molecular weight of 291.27 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate is sourced from PubChem (CID 170735393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).