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

C45H46F6N6O3 — CID 157303954

IUPAC4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone
SMILESC=Cc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1.CCc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)CC4(C)CC4)c(C)c3)n2c1
InChIInChI=1S/C25H28F3N3O.C20H18F3N3O2/c1-4-17-12-20(29-10-9-25(26,27)28)23-30-14-21(31(23)15-17)18-5-6-19(16(2)11-18)22(32)13-24(3)7-8-24;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/h5-6,11-12,14-15,29H,4,7-10,13H2,1-3H3;3-5,8-11,24H,1,6-7H2,2H3,(H,27,28)
InChIKeyBCFNFOWWJORNHE-UHFFFAOYSA-N
MW832.89 g/mol
LogP11.62
Rot. Bonds14

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

4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone (PubChem CID 157303954) has the molecular formula C45H46F6N6O3 and a molecular weight of 832.89 g/mol. Its IUPAC name is 4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone.

Molecular Properties

Compound Name4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone
PubChem CID157303954
Molecular FormulaC45H46F6N6O3
Molecular Weight832.89 g/mol
Exact Mass832.35
IUPAC Name4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone
SMILESC=Cc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1.CCc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)CC4(C)CC4)c(C)c3)n2c1
InChIInChI=1S/C25H28F3N3O.C20H18F3N3O2/c1-4-17-12-20(29-10-9-25(26,27)28)23-30-14-21(31(23)15-17)18-5-6-19(16(2)11-18)22(32)13-24(3)7-8-24;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/h5-6,11-12,14-15,29H,4,7-10,13H2,1-3H3;3-5,8-11,24H,1,6-7H2,2H3,(H,27,28)
InChIKeyBCFNFOWWJORNHE-UHFFFAOYSA-N
XLogP11.62
TPSA113.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.89
LogP ≤ 511.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone 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
US10087188, Example 30
CID 121454982
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
4-[8-Amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
CID 132247592
US10087188, Example 26
CID 121455605
US10087188, Example 23
CID 121455635
US10087188, Example 24
CID 121455749

Frequently Asked Questions

What is the IUPAC name of 4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone?
The IUPAC name of 4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone (CID 157303954) is 4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone.
What is the SMILES notation for 4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone?
The canonical SMILES for 4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone is C=Cc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1.CCc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)CC4(C)CC4)c(C)c3)n2c1.
What is the InChIKey of 4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone?
The InChIKey is BCFNFOWWJORNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O.C20H18F3N3O2/c1-4-17-12-20(29-10-9-25(26,27)28)23-30-14-21(31(23)15-17)18-5-6-19(16(2)11-18)22(32)13-24(3)7-8-24;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/h5-6,11-12,14-15,29H,4,7-10,13H2,1-3H3;3-5,8-11,24H,1,6-7H2,2H3,(H,27,28).
What are the key properties of 4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone?
4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone has a molecular weight of 832.89 g/mol, XLogP of 11.62, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-ethenyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone is sourced from PubChem (CID 157303954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).