4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid

C54H50F6N6O8 — CID 158878848

IUPAC4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
SMILESCOc1ccccc1-c1cc(N(CCC(F)(F)F)C(=O)OC(C)(C)C)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4O)cn23)ccc1C(=O)O
InChIInChI=1S/C30H30F3N3O5.C24H20F3N3O3/c1-18-14-19(10-11-21(18)27(37)38)24-16-34-26-23(35(13-12-30(31,32)33)28(39)41-29(2,3)4)15-20(17-36(24)26)22-8-6-7-9-25(22)40-5;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/h6-11,14-17H,12-13H2,1-5H3,(H,37,38);2-7,10-13,28,31H,8-9H2,1H3,(H,32,33)
InChIKeyJCTZMAFACOPADS-UHFFFAOYSA-N
MW1025.02 g/mol
LogP13.12
Rot. Bonds13

About 4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid

4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid (PubChem CID 158878848) has the molecular formula C54H50F6N6O8 and a molecular weight of 1025.02 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;4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
PubChem CID158878848
Molecular FormulaC54H50F6N6O8
Molecular Weight1025.02 g/mol
Exact Mass1024.36
IUPAC Name4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
SMILESCOc1ccccc1-c1cc(N(CCC(F)(F)F)C(=O)OC(C)(C)C)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4O)cn23)ccc1C(=O)O
InChIInChI=1S/C30H30F3N3O5.C24H20F3N3O3/c1-18-14-19(10-11-21(18)27(37)38)24-16-34-26-23(35(13-12-30(31,32)33)28(39)41-29(2,3)4)15-20(17-36(24)26)22-8-6-7-9-25(22)40-5;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/h6-11,14-17H,12-13H2,1-5H3,(H,37,38);2-7,10-13,28,31H,8-9H2,1H3,(H,32,33)
InChIKeyJCTZMAFACOPADS-UHFFFAOYSA-N
XLogP13.12
TPSA180.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.02
LogP ≤ 513.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid with MolForge

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Related Compounds

US10087188, Example 172
CID 121455794
N-cyclopropyl-4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide
CID 66554609
4-(8-amino-3-((6R,8aS)-1,1-dimethyl-3-oxohexahydro-1H-oxazolo[3,4-a]pyridin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77107254
US10087188, Example 100
CID 121454976
US10087188, Example 108
CID 121455546
US10087188, Example 66
CID 121455590
US10087188, Example 122
CID 121455732
US10087188, Example 75
CID 121455788
US10087188, Example 149
CID 121455803
US10087188, Example 171
CID 121455893
US10214546, Example 210
CID 121456527
4-[2-[2-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 44528324

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;4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid (CID 158878848) is 4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid.
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;4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid is COc1ccccc1-c1cc(N(CCC(F)(F)F)C(=O)OC(C)(C)C)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1.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;4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?
The InChIKey is JCTZMAFACOPADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O5.C24H20F3N3O3/c1-18-14-19(10-11-21(18)27(37)38)24-16-34-26-23(35(13-12-30(31,32)33)28(39)41-29(2,3)4)15-20(17-36(24)26)22-8-6-7-9-25(22)40-5;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/h6-11,14-17H,12-13H2,1-5H3,(H,37,38);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;4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?
4-[6-(2-hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid has a molecular weight of 1025.02 g/mol, XLogP of 13.12, 13 rotatable bonds, 4 hydrogen bond donors, and 11 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;4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 158878848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).