4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one

C38H34Br2F6N6O3 — CID 158059861

IUPAC4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)ccc1C(=O)O
InChIInChI=1S/C20H19BrF3N3O.C18H15BrF3N3O2/c1-3-18(28)15-5-4-13(8-12(15)2)17-10-26-19-16(9-14(21)11-27(17)19)25-7-6-20(22,23)24;1-10-6-11(2-3-13(10)17(26)27)15-8-24-16-14(7-12(19)9-25(15)16)23-5-4-18(20,21)22/h4-5,8-11,25H,3,6-7H2,1-2H3;2-3,6-9,23H,4-5H2,1H3,(H,26,27)
InChIKeyFKMUZCBQIJBKHL-UHFFFAOYSA-N
MW896.52 g/mol
LogP11.16
Rot. Bonds11

About 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one

4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one (PubChem CID 158059861) has the molecular formula C38H34Br2F6N6O3 and a molecular weight of 896.52 g/mol. Its IUPAC name is 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one.

Molecular Properties

Compound Name4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one
PubChem CID158059861
Molecular FormulaC38H34Br2F6N6O3
Molecular Weight896.52 g/mol
Exact Mass894.10
IUPAC Name4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)ccc1C(=O)O
InChIInChI=1S/C20H19BrF3N3O.C18H15BrF3N3O2/c1-3-18(28)15-5-4-13(8-12(15)2)17-10-26-19-16(9-14(21)11-27(17)19)25-7-6-20(22,23)24;1-10-6-11(2-3-13(10)17(26)27)15-8-24-16-14(7-12(19)9-25(15)16)23-5-4-18(20,21)22/h4-5,8-11,25H,3,6-7H2,1-2H3;2-3,6-9,23H,4-5H2,1H3,(H,26,27)
InChIKeyFKMUZCBQIJBKHL-UHFFFAOYSA-N
XLogP11.16
TPSA113.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.52
LogP ≤ 511.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
US10087188, Example 26
CID 121455605
4-[4-Amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid
CID 117704695
US9550771, Example 10
CID 117965002
US10087188, Example 25
CID 121455658
4-((6-(3-(3-(3-(Trifluoromethyl)phenyl)ureido)phenyl)imidazo[1,2-a]pyrazin-8-ylamino)methyl)benzoic acid
CID 46878733
3-[6-Bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]benzoic acid
CID 71596168
2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1H-indol-2-yl]benzoic acid
CID 44375449
4-[[[5-[2-(2-Amino-3-pyridyl)-5-phenyl-imidazo[4,5-b]pyridin-3-yl]-2-pyridyl]amino]methyl]-3-fluoro-benzoic acid
CID 176267903
4-((4-(2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl)-2-fluorophenyl)carbamoyl)-3-methylbenzoic acid
CID 176268053
2-[3-Bromo-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid
CID 44212262
2-[3-Bromo-7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid
CID 44212265

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one?
The IUPAC name of 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one (CID 158059861) is 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one.
What is the SMILES notation for 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one?
The canonical SMILES for 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one is CCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)ccc1C(=O)O.
What is the InChIKey of 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one?
The InChIKey is FKMUZCBQIJBKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF3N3O.C18H15BrF3N3O2/c1-3-18(28)15-5-4-13(8-12(15)2)17-10-26-19-16(9-14(21)11-27(17)19)25-7-6-20(22,23)24;1-10-6-11(2-3-13(10)17(26)27)15-8-24-16-14(7-12(19)9-25(15)16)23-5-4-18(20,21)22/h4-5,8-11,25H,3,6-7H2,1-2H3;2-3,6-9,23H,4-5H2,1H3,(H,26,27).
What are the key properties of 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one?
4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one has a molecular weight of 896.52 g/mol, XLogP of 11.16, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one is sourced from PubChem (CID 158059861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).