4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one

C50H44F6N6O5 — CID 157099119

IUPAC4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4O)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4O)cn23)ccc1C(=O)O
InChIInChI=1S/C26H24F3N3O2.C24H20F3N3O3/c1-3-23(33)19-9-8-17(12-16(19)2)22-14-31-25-21(30-11-10-26(27,28)29)13-18(15-32(22)25)20-6-4-5-7-24(20)34;1-14-10-15(6-7-17(14)23(32)33)20-12-29-22-19(28-9-8-24(25,26)27)11-16(13-30(20)22)18-4-2-3-5-21(18)31/h4-9,12-15,30,34H,3,10-11H2,1-2H3;2-7,10-13,28,31H,8-9H2,1H3,(H,32,33)
InChIKeyAFOGTFFPXHCIKU-UHFFFAOYSA-N
MW922.93 g/mol
LogP12.38
Rot. Bonds13

About 4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one

4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one (PubChem CID 157099119) has the molecular formula C50H44F6N6O5 and a molecular weight of 922.93 g/mol. Its IUPAC name is 4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one.

Molecular Properties

Compound Name4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one
PubChem CID157099119
Molecular FormulaC50H44F6N6O5
Molecular Weight922.93 g/mol
Exact Mass922.33
IUPAC Name4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4O)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4O)cn23)ccc1C(=O)O
InChIInChI=1S/C26H24F3N3O2.C24H20F3N3O3/c1-3-23(33)19-9-8-17(12-16(19)2)22-14-31-25-21(30-11-10-26(27,28)29)13-18(15-32(22)25)20-6-4-5-7-24(20)34;1-14-10-15(6-7-17(14)23(32)33)20-12-29-22-19(28-9-8-24(25,26)27)11-16(13-30(20)22)18-4-2-3-5-21(18)31/h4-9,12-15,30,34H,3,10-11H2,1-2H3;2-7,10-13,28,31H,8-9H2,1H3,(H,32,33)
InChIKeyAFOGTFFPXHCIKU-UHFFFAOYSA-N
XLogP12.38
TPSA153.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.93
LogP ≤ 512.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one with MolForge

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Related Compounds

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4-[2-[[4-[2-(2-Amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]ethyl]-2-hydroxybenzaldehyde
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1-[4-[4-[3-(Cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid
CID 24892538
1-[4-[4-[3-(Butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid
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US11976059, Example 41
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2-[(5-Fluoro-2-hydroxy-phenyl)-(3H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methyl-4-piperidyl)phenyl]isoindolin-1-one; hydrochloride
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2-[(5-Fluoro-2-hydroxy-phenyl)-(9H-purin-8-yl)methyl]-6-[4-(1-methyl-4-piperidyl)phenyl]isoindoiin-1-one; hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one?
The IUPAC name of 4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one (CID 157099119) is 4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one.
What is the SMILES notation for 4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one?
The canonical SMILES for 4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one is CCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4O)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4O)cn23)ccc1C(=O)O.
What is the InChIKey of 4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one?
The InChIKey is AFOGTFFPXHCIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O2.C24H20F3N3O3/c1-3-23(33)19-9-8-17(12-16(19)2)22-14-31-25-21(30-11-10-26(27,28)29)13-18(15-32(22)25)20-6-4-5-7-24(20)34;1-14-10-15(6-7-17(14)23(32)33)20-12-29-22-19(28-9-8-24(25,26)27)11-16(13-30(20)22)18-4-2-3-5-21(18)31/h4-9,12-15,30,34H,3,10-11H2,1-2H3;2-7,10-13,28,31H,8-9H2,1H3,(H,32,33).
What are the key properties of 4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one?
4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one has a molecular weight of 922.93 g/mol, XLogP of 12.38, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one is sourced from PubChem (CID 157099119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).