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

C14H20F3N3O2 — CID 170734815

IUPACmethyl 1-methyl-5-(5,5,5-trifluoropentyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate
SMILESCOC(=O)c1nc2c(n1C)CCN(CCCCC(F)(F)F)C2
InChIInChI=1S/C14H20F3N3O2/c1-19-11-5-8-20(7-4-3-6-14(15,16)17)9-10(11)18-12(19)13(21)22-2/h3-9H2,1-2H3
InChIKeyPPYQYVHZMSWUQV-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.30
Rot. Bonds5

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

methyl 1-methyl-5-(5,5,5-trifluoropentyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate (PubChem CID 170734815) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is methyl 1-methyl-5-(5,5,5-trifluoropentyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-(5,5,5-trifluoropentyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate
PubChem CID170734815
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Namemethyl 1-methyl-5-(5,5,5-trifluoropentyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate
SMILESCOC(=O)c1nc2c(n1C)CCN(CCCCC(F)(F)F)C2
InChIInChI=1S/C14H20F3N3O2/c1-19-11-5-8-20(7-4-3-6-14(15,16)17)9-10(11)18-12(19)13(21)22-2/h3-9H2,1-2H3
InChIKeyPPYQYVHZMSWUQV-UHFFFAOYSA-N
XLogP2.30
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 1-methyl-5-(5,5,5-trifluoropentyl)-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

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-(5,5,5-trifluoropentyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate?
The IUPAC name of methyl 1-methyl-5-(5,5,5-trifluoropentyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate (CID 170734815) is methyl 1-methyl-5-(5,5,5-trifluoropentyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-(5,5,5-trifluoropentyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-methyl-5-(5,5,5-trifluoropentyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate is COC(=O)c1nc2c(n1C)CCN(CCCCC(F)(F)F)C2.
What is the InChIKey of methyl 1-methyl-5-(5,5,5-trifluoropentyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate?
The InChIKey is PPYQYVHZMSWUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-19-11-5-8-20(7-4-3-6-14(15,16)17)9-10(11)18-12(19)13(21)22-2/h3-9H2,1-2H3.
What are the key properties of methyl 1-methyl-5-(5,5,5-trifluoropentyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate?
methyl 1-methyl-5-(5,5,5-trifluoropentyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate has a molecular weight of 319.33 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-(5,5,5-trifluoropentyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate is sourced from PubChem (CID 170734815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).