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

C20H26F3N3O4S — CID 155863126

IUPAC1-[1-methyl-7-(2-methylpropoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)COCC1CN(C(=O)Cc2cccs2)Cc2ncn(C)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O2S.C2HF3O2/c1-13(2)10-23-11-14-8-21(9-16-18(14)20(3)12-19-16)17(22)7-15-5-4-6-24-15;3-2(4,5)1(6)7/h4-6,12-14H,7-11H2,1-3H3;(H,6,7)
InChIKeyJPOGFKNDTVBPCQ-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.46
Rot. Bonds6

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

1-[1-methyl-7-(2-methylpropoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155863126) has the molecular formula C20H26F3N3O4S and a molecular weight of 461.51 g/mol. Its IUPAC name is 1-[1-methyl-7-(2-methylpropoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-methyl-7-(2-methylpropoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155863126
Molecular FormulaC20H26F3N3O4S
Molecular Weight461.51 g/mol
Exact Mass461.16
IUPAC Name1-[1-methyl-7-(2-methylpropoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)COCC1CN(C(=O)Cc2cccs2)Cc2ncn(C)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O2S.C2HF3O2/c1-13(2)10-23-11-14-8-21(9-16-18(14)20(3)12-19-16)17(22)7-15-5-4-6-24-15;3-2(4,5)1(6)7/h4-6,12-14H,7-11H2,1-3H3;(H,6,7)
InChIKeyJPOGFKNDTVBPCQ-UHFFFAOYSA-N
XLogP3.46
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-7-(2-methylpropoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-methyl-7-(2-methylpropoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (CID 155863126) is 1-[1-methyl-7-(2-methylpropoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-methyl-7-(2-methylpropoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-methyl-7-(2-methylpropoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is CC(C)COCC1CN(C(=O)Cc2cccs2)Cc2ncn(C)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-methyl-7-(2-methylpropoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is JPOGFKNDTVBPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S.C2HF3O2/c1-13(2)10-23-11-14-8-21(9-16-18(14)20(3)12-19-16)17(22)7-15-5-4-6-24-15;3-2(4,5)1(6)7/h4-6,12-14H,7-11H2,1-3H3;(H,6,7).
What are the key properties of 1-[1-methyl-7-(2-methylpropoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
1-[1-methyl-7-(2-methylpropoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 461.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-7-(2-methylpropoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).