1-[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid

C21H26F3N3O4S — CID 155860156

IUPAC1-[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(C(=O)Cc2ccsc2)Cc2ncn(CC3CC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2S.C2HF3O2/c1-2-24-11-16-9-21(18(23)7-15-5-6-25-12-15)10-17-19(16)22(13-20-17)8-14-3-4-14;3-2(4,5)1(6)7/h5-6,12-14,16H,2-4,7-11H2,1H3;(H,6,7)
InChIKeyNWBJUXPFKCGFLW-UHFFFAOYSA-N
MW473.52 g/mol
LogP3.69
Rot. Bonds7

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

1-[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155860156) has the molecular formula C21H26F3N3O4S and a molecular weight of 473.52 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155860156
Molecular FormulaC21H26F3N3O4S
Molecular Weight473.52 g/mol
Exact Mass473.16
IUPAC Name1-[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(C(=O)Cc2ccsc2)Cc2ncn(CC3CC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2S.C2HF3O2/c1-2-24-11-16-9-21(18(23)7-15-5-6-25-12-15)10-17-19(16)22(13-20-17)8-14-3-4-14;3-2(4,5)1(6)7/h5-6,12-14,16H,2-4,7-11H2,1H3;(H,6,7)
InChIKeyNWBJUXPFKCGFLW-UHFFFAOYSA-N
XLogP3.69
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (CID 155860156) is 1-[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is CCOCC1CN(C(=O)Cc2ccsc2)Cc2ncn(CC3CC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NWBJUXPFKCGFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S.C2HF3O2/c1-2-24-11-16-9-21(18(23)7-15-5-6-25-12-15)10-17-19(16)22(13-20-17)8-14-3-4-14;3-2(4,5)1(6)7/h5-6,12-14,16H,2-4,7-11H2,1H3;(H,6,7).
What are the key properties of 1-[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
1-[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 473.52 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).