5-(1,3-benzodioxol-5-ylmethyl)-6-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid

C19H22F3N3O5 — CID 155866769

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-6-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC1Cc2c(ncn2C)CN1Cc1ccc2c(c1)OCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O3.C2HF3O2/c1-19-10-18-14-8-20(13(9-21-2)6-15(14)19)7-12-3-4-16-17(5-12)23-11-22-16;3-2(4,5)1(6)7/h3-5,10,13H,6-9,11H2,1-2H3;(H,6,7)
InChIKeySLKFIIXYVYRTKL-UHFFFAOYSA-N
MW429.40 g/mol
LogP2.36
Rot. Bonds4

About 5-(1,3-benzodioxol-5-ylmethyl)-6-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid

5-(1,3-benzodioxol-5-ylmethyl)-6-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155866769) has the molecular formula C19H22F3N3O5 and a molecular weight of 429.40 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-6-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-6-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155866769
Molecular FormulaC19H22F3N3O5
Molecular Weight429.40 g/mol
Exact Mass429.15
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-6-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC1Cc2c(ncn2C)CN1Cc1ccc2c(c1)OCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O3.C2HF3O2/c1-19-10-18-14-8-20(13(9-21-2)6-15(14)19)7-12-3-4-16-17(5-12)23-11-22-16;3-2(4,5)1(6)7/h3-5,10,13H,6-9,11H2,1-2H3;(H,6,7)
InChIKeySLKFIIXYVYRTKL-UHFFFAOYSA-N
XLogP2.36
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methanol;2,2,2-trifluoroacetic acid
CID 155866848
8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155833070
5-(1,3-benzodioxol-5-ylmethyl)-N,N,1-trimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155851898
5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
CID 155861908
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
(3aR,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022303
(7R)-5-(1,3-benzodioxol-5-ylmethyl)-N-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxamide
CID 124806479
(2R,3aS,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155843414
5-(1,3-benzodioxol-5-ylmethyl)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 118739314
2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022262
2-[5-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155847601
4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155827597

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-6-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-6-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (CID 155866769) is 5-(1,3-benzodioxol-5-ylmethyl)-6-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-6-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-6-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is COCC1Cc2c(ncn2C)CN1Cc1ccc2c(c1)OCO2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-6-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is SLKFIIXYVYRTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3.C2HF3O2/c1-19-10-18-14-8-20(13(9-21-2)6-15(14)19)7-12-3-4-16-17(5-12)23-11-22-16;3-2(4,5)1(6)7/h3-5,10,13H,6-9,11H2,1-2H3;(H,6,7).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-6-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
5-(1,3-benzodioxol-5-ylmethyl)-6-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 429.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-6-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).