methyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid

C16H16F3N3O4 — CID 70118290

IUPACmethyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)N1CCc2[nH]cnc2C1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15N3O2.C2HF3O2/c1-19-14(18)17-8-7-11-12(16-9-15-11)13(17)10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-6,9,13H,7-8H2,1H3,(H,15,16);(H,6,7)
InChIKeyZWUYVOJYTZJJBP-UHFFFAOYSA-N
MW371.32 g/mol
LogP2.76
Rot. Bonds1

About methyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid

methyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 70118290) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is methyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID70118290
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Namemethyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)N1CCc2[nH]cnc2C1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15N3O2.C2HF3O2/c1-19-14(18)17-8-7-11-12(16-9-15-11)13(17)10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-6,9,13H,7-8H2,1H3,(H,15,16);(H,6,7)
InChIKeyZWUYVOJYTZJJBP-UHFFFAOYSA-N
XLogP2.76
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-phenoxy-1-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;2,2,2-trifluoroacetic acid
CID 70119847
cyclopentyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 70119630
tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 57326111
N-cyclopentyl-4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 138007076
4-phenyl-N-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide
CID 4111938
methyl (4R)-4-ethyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 94064285
4-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid
CID 51974744
methyl 2-[[4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 42648805
N-propan-2-yl-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 21330714
methyl (2S)-2-[[(4S)-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
CID 29134831
methyl (2R)-2-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
CID 51837584
methyl 2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate
CID 29132507

Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid (CID 70118290) is methyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)N1CCc2[nH]cnc2C1c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ZWUYVOJYTZJJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2.C2HF3O2/c1-19-14(18)17-8-7-11-12(16-9-15-11)13(17)10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-6,9,13H,7-8H2,1H3,(H,15,16);(H,6,7).
What are the key properties of methyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?
methyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 371.32 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70118290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).