1-(2-methylpropyl)-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid;2,2,2-trifluoroacetic acid

C19H22F3N3O5S — CID 155831275

IUPAC1-(2-methylpropyl)-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)Cn1cnc2c1C(C(=O)O)CN(C(=O)Cc1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O3S.C2HF3O2/c1-11(2)7-20-10-18-14-9-19(8-13(16(14)20)17(22)23)15(21)6-12-4-3-5-24-12;3-2(4,5)1(6)7/h3-5,10-11,13H,6-9H2,1-2H3,(H,22,23);(H,6,7)
InChIKeyXTLYPGHHLFQRLV-UHFFFAOYSA-N
MW461.46 g/mol
LogP2.99
Rot. Bonds5

About 1-(2-methylpropyl)-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid;2,2,2-trifluoroacetic acid

1-(2-methylpropyl)-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155831275) has the molecular formula C19H22F3N3O5S and a molecular weight of 461.46 g/mol. Its IUPAC name is 1-(2-methylpropyl)-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methylpropyl)-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155831275
Molecular FormulaC19H22F3N3O5S
Molecular Weight461.46 g/mol
Exact Mass461.12
IUPAC Name1-(2-methylpropyl)-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)Cn1cnc2c1C(C(=O)O)CN(C(=O)Cc1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O3S.C2HF3O2/c1-11(2)7-20-10-18-14-9-19(8-13(16(14)20)17(22)23)15(21)6-12-4-3-5-24-12;3-2(4,5)1(6)7/h3-5,10-11,13H,6-9H2,1-2H3,(H,22,23);(H,6,7)
InChIKeyXTLYPGHHLFQRLV-UHFFFAOYSA-N
XLogP2.99
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methylpropyl)-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155831275) is 1-(2-methylpropyl)-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methylpropyl)-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methylpropyl)-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)Cn1cnc2c1C(C(=O)O)CN(C(=O)Cc1cccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methylpropyl)-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XTLYPGHHLFQRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S.C2HF3O2/c1-11(2)7-20-10-18-14-9-19(8-13(16(14)20)17(22)23)15(21)6-12-4-3-5-24-12;3-2(4,5)1(6)7/h3-5,10-11,13H,6-9H2,1-2H3,(H,22,23);(H,6,7).
What are the key properties of 1-(2-methylpropyl)-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid;2,2,2-trifluoroacetic acid?
1-(2-methylpropyl)-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 461.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-5-(2-thiophen-2-ylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).