4-[[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]methyl]benzoic acid

C21H22F3N3O3 — CID 70818309

IUPAC4-[[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cnc3c(NCCC(F)(F)F)cc(CCCO)cn23)cc1
InChIInChI=1S/C21H22F3N3O3/c22-21(23,24)7-8-25-18-11-15(2-1-9-28)13-27-17(12-26-19(18)27)10-14-3-5-16(6-4-14)20(29)30/h3-6,11-13,25,28H,1-2,7-10H2,(H,29,30)
InChIKeyWRDXUNBJQGAGJO-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.91
Rot. Bonds9

About 4-[[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]methyl]benzoic acid

4-[[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]methyl]benzoic acid (PubChem CID 70818309) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 4-[[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]methyl]benzoic acid
PubChem CID70818309
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name4-[[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cnc3c(NCCC(F)(F)F)cc(CCCO)cn23)cc1
InChIInChI=1S/C21H22F3N3O3/c22-21(23,24)7-8-25-18-11-15(2-1-9-28)13-27-17(12-26-19(18)27)10-14-3-5-16(6-4-14)20(29)30/h3-6,11-13,25,28H,1-2,7-10H2,(H,29,30)
InChIKeyWRDXUNBJQGAGJO-UHFFFAOYSA-N
XLogP3.91
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

2-cyclopropyl-1-[4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone
CID 159706472
1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-hydroxy-2-phenylethanone
CID 70819331
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444
methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid
CID 158940379
4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid
CID 63227545
4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N,2-dimethylbenzamide;4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
CID 162150760
5-(3,3,3-trifluoropropylamino)furan-2-carboxylic acid
CID 63228123
4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 160810981
N-[(2S)-2-fluorocyclopropyl]-2-methyl-4-[3-[3-methyl-4-(methylcarbamoyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzamide
CID 70855212
4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 157455402
2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697314
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]methyl]benzoic acid (CID 70818309) is 4-[[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2cnc3c(NCCC(F)(F)F)cc(CCCO)cn23)cc1.
What is the InChIKey of 4-[[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]methyl]benzoic acid?
The InChIKey is WRDXUNBJQGAGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c22-21(23,24)7-8-25-18-11-15(2-1-9-28)13-27-17(12-26-19(18)27)10-14-3-5-16(6-4-14)20(29)30/h3-6,11-13,25,28H,1-2,7-10H2,(H,29,30).
What are the key properties of 4-[[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]methyl]benzoic acid?
4-[[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]methyl]benzoic acid has a molecular weight of 421.42 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 70818309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).