2-cyclopropyl-1-[4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid

C44H42F6N6O3 — CID 157451130

IUPAC2-cyclopropyl-1-[4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
SMILESC=Cc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)CC4CC4)c(C)c3)n2c1.C=Cc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1
InChIInChI=1S/C24H24F3N3O.C20H18F3N3O2/c1-3-16-11-20(28-9-8-24(25,26)27)23-29-13-21(30(23)14-16)18-6-7-19(15(2)10-18)22(31)12-17-4-5-17;1-3-13-9-16(24-7-6-20(21,22)23)18-25-10-17(26(18)11-13)14-4-5-15(19(27)28)12(2)8-14/h3,6-7,10-11,13-14,17,28H,1,4-5,8-9,12H2,2H3;3-5,8-11,24H,1,6-7H2,2H3,(H,27,28)
InChIKeyBSUXASGJHJQZNZ-UHFFFAOYSA-N
MW816.85 g/mol
LogP11.32
Rot. Bonds14

About 2-cyclopropyl-1-[4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid

2-cyclopropyl-1-[4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid (PubChem CID 157451130) has the molecular formula C44H42F6N6O3 and a molecular weight of 816.85 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name2-cyclopropyl-1-[4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
PubChem CID157451130
Molecular FormulaC44H42F6N6O3
Molecular Weight816.85 g/mol
Exact Mass816.32
IUPAC Name2-cyclopropyl-1-[4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
SMILESC=Cc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)CC4CC4)c(C)c3)n2c1.C=Cc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1
InChIInChI=1S/C24H24F3N3O.C20H18F3N3O2/c1-3-16-11-20(28-9-8-24(25,26)27)23-29-13-21(30(23)14-16)18-6-7-19(15(2)10-18)22(31)12-17-4-5-17;1-3-13-9-16(24-7-6-20(21,22)23)18-25-10-17(26(18)11-13)14-4-5-15(19(27)28)12(2)8-14/h3,6-7,10-11,13-14,17,28H,1,4-5,8-9,12H2,2H3;3-5,8-11,24H,1,6-7H2,2H3,(H,27,28)
InChIKeyBSUXASGJHJQZNZ-UHFFFAOYSA-N
XLogP11.32
TPSA113.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.85
LogP ≤ 511.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine
CID 131857
2-[4-[[5-(1-Methylbenzimidazol-2-yl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 44373353
(1R,3r,5S,6s)-3-[8-amino-1-(4-{[4-(trifluoromethyl) pyridin-2-yl]carbamoyl}phenyl) imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0] hexane-6-carboxylic acid
CID 121455572
US10087188, Example 158
CID 121455701
US10087188, Example 99
CID 121455810
2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 155527082
3-[N-(2-carboxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10048776
4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549
4-(2-hydroxypropan-2-yl)-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide
CID 59175469
2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]benzoic acid
CID 76901415
US10087188, Example 26
CID 121455605

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?
The IUPAC name of 2-cyclopropyl-1-[4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid (CID 157451130) is 2-cyclopropyl-1-[4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 2-cyclopropyl-1-[4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 2-cyclopropyl-1-[4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid is C=Cc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)CC4CC4)c(C)c3)n2c1.C=Cc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1.
What is the InChIKey of 2-cyclopropyl-1-[4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?
The InChIKey is BSUXASGJHJQZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O.C20H18F3N3O2/c1-3-16-11-20(28-9-8-24(25,26)27)23-29-13-21(30(23)14-16)18-6-7-19(15(2)10-18)22(31)12-17-4-5-17;1-3-13-9-16(24-7-6-20(21,22)23)18-25-10-17(26(18)11-13)14-4-5-15(19(27)28)12(2)8-14/h3,6-7,10-11,13-14,17,28H,1,4-5,8-9,12H2,2H3;3-5,8-11,24H,1,6-7H2,2H3,(H,27,28).
What are the key properties of 2-cyclopropyl-1-[4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?
2-cyclopropyl-1-[4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid has a molecular weight of 816.85 g/mol, XLogP of 11.32, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 157451130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).