4-[6-ethyl-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-[(1R,2S)-2-methylcyclopropyl]ethanone

C45H48F6N6O3 — CID 157415879

IUPAC4-[6-ethyl-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-[(1R,2S)-2-methylcyclopropyl]ethanone
SMILESCCc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)C[C@H]4C[C@@H]4C)c(C)c3)n2c1.CCc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1
InChIInChI=1S/C25H28F3N3O.C20H20F3N3O2/c1-4-17-11-21(29-8-7-25(26,27)28)24-30-13-22(31(24)14-17)18-5-6-20(16(3)10-18)23(32)12-19-9-15(19)2;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/h5-6,10-11,13-15,19,29H,4,7-9,12H2,1-3H3;4-5,8-11,24H,3,6-7H2,1-2H3,(H,27,28)/t15-,19+;/m0./s1
InChIKeyBOVMRBWAMPYCHE-WRRDZZDISA-N
MW834.91 g/mol
LogP11.40
Rot. Bonds14

About 4-[6-ethyl-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-[(1R,2S)-2-methylcyclopropyl]ethanone

4-[6-ethyl-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-[(1R,2S)-2-methylcyclopropyl]ethanone (PubChem CID 157415879) has the molecular formula C45H48F6N6O3 and a molecular weight of 834.91 g/mol. Its IUPAC name is 4-[6-ethyl-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-[(1R,2S)-2-methylcyclopropyl]ethanone.

Molecular Properties

Compound Name4-[6-ethyl-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-[(1R,2S)-2-methylcyclopropyl]ethanone
PubChem CID157415879
Molecular FormulaC45H48F6N6O3
Molecular Weight834.91 g/mol
Exact Mass834.37
IUPAC Name4-[6-ethyl-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-[(1R,2S)-2-methylcyclopropyl]ethanone
SMILESCCc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)C[C@H]4C[C@@H]4C)c(C)c3)n2c1.CCc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1
InChIInChI=1S/C25H28F3N3O.C20H20F3N3O2/c1-4-17-11-21(29-8-7-25(26,27)28)24-30-13-22(31(24)14-17)18-5-6-20(16(3)10-18)23(32)12-19-9-15(19)2;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/h5-6,10-11,13-15,19,29H,4,7-9,12H2,1-3H3;4-5,8-11,24H,3,6-7H2,1-2H3,(H,27,28)/t15-,19+;/m0./s1
InChIKeyBOVMRBWAMPYCHE-WRRDZZDISA-N
XLogP11.40
TPSA113.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.91
LogP ≤ 511.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[6-ethyl-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-[(1R,2S)-2-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
(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 4-[6-ethyl-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-[(1R,2S)-2-methylcyclopropyl]ethanone?
The IUPAC name of 4-[6-ethyl-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-[(1R,2S)-2-methylcyclopropyl]ethanone (CID 157415879) is 4-[6-ethyl-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-[(1R,2S)-2-methylcyclopropyl]ethanone.
What is the SMILES notation for 4-[6-ethyl-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-[(1R,2S)-2-methylcyclopropyl]ethanone?
The canonical SMILES for 4-[6-ethyl-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-[(1R,2S)-2-methylcyclopropyl]ethanone is CCc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)C[C@H]4C[C@@H]4C)c(C)c3)n2c1.CCc1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1.
What is the InChIKey of 4-[6-ethyl-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-[(1R,2S)-2-methylcyclopropyl]ethanone?
The InChIKey is BOVMRBWAMPYCHE-WRRDZZDISA-N. The full InChI is InChI=1S/C25H28F3N3O.C20H20F3N3O2/c1-4-17-11-21(29-8-7-25(26,27)28)24-30-13-22(31(24)14-17)18-5-6-20(16(3)10-18)23(32)12-19-9-15(19)2;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/h5-6,10-11,13-15,19,29H,4,7-9,12H2,1-3H3;4-5,8-11,24H,3,6-7H2,1-2H3,(H,27,28)/t15-,19+;/m0./s1.
What are the key properties of 4-[6-ethyl-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-[(1R,2S)-2-methylcyclopropyl]ethanone?
4-[6-ethyl-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-[(1R,2S)-2-methylcyclopropyl]ethanone has a molecular weight of 834.91 g/mol, XLogP of 11.40, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-ethyl-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-[(1R,2S)-2-methylcyclopropyl]ethanone is sourced from PubChem (CID 157415879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).