1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C22H27F6N3O5S — CID 171686145

IUPAC1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CN(Cc2ccsc2)Cc2ncn(CC3CC3)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3OS.2C2HF3O2/c1-2-22-11-16-9-20(7-15-5-6-23-12-15)10-17-18(16)21(13-19-17)8-14-3-4-14;2*3-2(4,5)1(6)7/h5-6,12-14,16H,2-4,7-11H2,1H3;2*(H,6,7)
InChIKeyLEYNPUZQLRZOPS-UHFFFAOYSA-N
MW559.53 g/mol
LogP4.76
Rot. Bonds7

About 1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171686145) has the molecular formula C22H27F6N3O5S and a molecular weight of 559.53 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID171686145
Molecular FormulaC22H27F6N3O5S
Molecular Weight559.53 g/mol
Exact Mass559.16
IUPAC Name1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CN(Cc2ccsc2)Cc2ncn(CC3CC3)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3OS.2C2HF3O2/c1-2-22-11-16-9-20(7-15-5-6-23-12-15)10-17-18(16)21(13-19-17)8-14-3-4-14;2*3-2(4,5)1(6)7/h5-6,12-14,16H,2-4,7-11H2,1H3;2*(H,6,7)
InChIKeyLEYNPUZQLRZOPS-UHFFFAOYSA-N
XLogP4.76
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.53
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 155832795
(7S)-7-(ethoxymethyl)-1-methyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 97368289
1-(cyclopropylmethyl)-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171688615
7-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155863193
(7R)-1,5-bis(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 97382972
1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 131644800
[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155869043
1-(cyclopropylmethyl)-4-(methoxymethyl)-6-(thiophen-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 171694396
4-[[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 155824345
(7R)-1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-[(5-methylfuran-2-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 97382954
6-(cyclopropylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155855681
1-[1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 155863952

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 171686145) is 1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is CCOCC1CN(Cc2ccsc2)Cc2ncn(CC3CC3)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LEYNPUZQLRZOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.2C2HF3O2/c1-2-22-11-16-9-20(7-15-5-6-23-12-15)10-17-18(16)21(13-19-17)8-14-3-4-14;2*3-2(4,5)1(6)7/h5-6,12-14,16H,2-4,7-11H2,1H3;2*(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.53 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171686145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).