4-[6-[(Z)-3-hydroxyprop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid

C42H42F6N6O6 — CID 158464424

IUPAC4-[6-[(Z)-3-hydroxyprop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(/C=C\CO)cn23)ccc1C(=O)O.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(CCCO)cn23)ccc1C(=O)O
InChIInChI=1S/C21H22F3N3O3.C21H20F3N3O3/c2*1-13-9-15(4-5-16(13)20(29)30)18-11-26-19-17(25-7-6-21(22,23)24)10-14(3-2-8-28)12-27(18)19/h4-5,9-12,25,28H,2-3,6-8H2,1H3,(H,29,30);2-5,9-12,25,28H,6-8H2,1H3,(H,29,30)/b;3-2-
InChIKeyHFOQEAKQAGBJHT-AHNKWOMYSA-N
MW840.82 g/mol
LogP8.67
Rot. Bonds15

About 4-[6-[(Z)-3-hydroxyprop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid

4-[6-[(Z)-3-hydroxyprop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid (PubChem CID 158464424) has the molecular formula C42H42F6N6O6 and a molecular weight of 840.82 g/mol. Its IUPAC name is 4-[6-[(Z)-3-hydroxyprop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[6-[(Z)-3-hydroxyprop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
PubChem CID158464424
Molecular FormulaC42H42F6N6O6
Molecular Weight840.82 g/mol
Exact Mass840.31
IUPAC Name4-[6-[(Z)-3-hydroxyprop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(/C=C\CO)cn23)ccc1C(=O)O.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(CCCO)cn23)ccc1C(=O)O
InChIInChI=1S/C21H22F3N3O3.C21H20F3N3O3/c2*1-13-9-15(4-5-16(13)20(29)30)18-11-26-19-17(25-7-6-21(22,23)24)10-14(3-2-8-28)12-27(18)19/h4-5,9-12,25,28H,2-3,6-8H2,1H3,(H,29,30);2-5,9-12,25,28H,6-8H2,1H3,(H,29,30)/b;3-2-
InChIKeyHFOQEAKQAGBJHT-AHNKWOMYSA-N
XLogP8.67
TPSA173.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.82
LogP ≤ 58.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 4-[6-[(Z)-3-hydroxyprop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(3-hydroxypropyl)-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
N-[6-(hydroxymethyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408591
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
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
US10087188, Example 23
CID 121455635
US10087188, Example 102
CID 121455690

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(Z)-3-hydroxyprop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[6-[(Z)-3-hydroxyprop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid (CID 158464424) is 4-[6-[(Z)-3-hydroxyprop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[6-[(Z)-3-hydroxyprop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[6-[(Z)-3-hydroxyprop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(/C=C\CO)cn23)ccc1C(=O)O.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(CCCO)cn23)ccc1C(=O)O.
What is the InChIKey of 4-[6-[(Z)-3-hydroxyprop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?
The InChIKey is HFOQEAKQAGBJHT-AHNKWOMYSA-N. The full InChI is InChI=1S/C21H22F3N3O3.C21H20F3N3O3/c2*1-13-9-15(4-5-16(13)20(29)30)18-11-26-19-17(25-7-6-21(22,23)24)10-14(3-2-8-28)12-27(18)19/h4-5,9-12,25,28H,2-3,6-8H2,1H3,(H,29,30);2-5,9-12,25,28H,6-8H2,1H3,(H,29,30)/b;3-2-.
What are the key properties of 4-[6-[(Z)-3-hydroxyprop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?
4-[6-[(Z)-3-hydroxyprop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid has a molecular weight of 840.82 g/mol, XLogP of 8.67, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(Z)-3-hydroxyprop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 158464424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).