methyl 2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid

C57H54F6N6O6 — CID 158614650

IUPACmethyl 2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid
SMILESCCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(C(=O)O)c(C)c4)cn23)cc1C.CCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(C(=O)OC)c(C)c4)cn23)cc1C
InChIInChI=1S/C29H28F3N3O3.C28H26F3N3O3/c1-5-26(36)22-8-7-20(13-17(22)2)25-15-34-27-24(33-11-10-29(30,31)32)14-21(16-35(25)27)19-6-9-23(18(3)12-19)28(37)38-4;1-4-25(35)21-7-6-19(12-16(21)2)24-14-33-26-23(32-10-9-28(29,30)31)13-20(15-34(24)26)18-5-8-22(27(36)37)17(3)11-18/h6-9,12-16,33H,5,10-11H2,1-4H3;5-8,11-15,32H,4,9-10H2,1-3H3,(H,36,37)
InChIKeyHXFYTERLHTVNDL-UHFFFAOYSA-N
MW1033.08 g/mol
LogP13.97
Rot. Bonds16

About methyl 2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid

methyl 2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid (PubChem CID 158614650) has the molecular formula C57H54F6N6O6 and a molecular weight of 1033.08 g/mol. Its IUPAC name is methyl 2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid.

Molecular Properties

Compound Namemethyl 2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid
PubChem CID158614650
Molecular FormulaC57H54F6N6O6
Molecular Weight1033.08 g/mol
Exact Mass1032.40
IUPAC Namemethyl 2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid
SMILESCCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(C(=O)O)c(C)c4)cn23)cc1C.CCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(C(=O)OC)c(C)c4)cn23)cc1C
InChIInChI=1S/C29H28F3N3O3.C28H26F3N3O3/c1-5-26(36)22-8-7-20(13-17(22)2)25-15-34-27-24(33-11-10-29(30,31)32)14-21(16-35(25)27)19-6-9-23(18(3)12-19)28(37)38-4;1-4-25(35)21-7-6-19(12-16(21)2)24-14-33-26-23(32-10-9-28(29,30)31)13-20(15-34(24)26)18-5-8-22(27(36)37)17(3)11-18/h6-9,12-16,33H,5,10-11H2,1-4H3;5-8,11-15,32H,4,9-10H2,1-3H3,(H,36,37)
InChIKeyHXFYTERLHTVNDL-UHFFFAOYSA-N
XLogP13.97
TPSA156.40 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.08
LogP ≤ 513.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid 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
3-oxo-1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-5-carboxylic acid
CID 56603356
US10087188, Example 26
CID 121455605
US10087188, Example 23
CID 121455635
US10087188, Example 24
CID 121455749
Methyl 4-(4-amino-6-(4-(1-(2-(dimethylamino)ethyl)-4-(4-fluoro-3-(trifluoromethyl)phenyl)-1H-imidazol-2-yl)piperidin-1-yl)pyrimidin-5-yl)benzoate
CID 89442534
Methyl 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]benzoate
CID 117704694
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
2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 122609218
2-fluoro-N-[7-[3-(hydroxymethyl)phenyl]-3-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-8-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 122609266

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid?
The IUPAC name of methyl 2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid (CID 158614650) is methyl 2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid.
What is the SMILES notation for methyl 2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid?
The canonical SMILES for methyl 2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid is CCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(C(=O)O)c(C)c4)cn23)cc1C.CCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(C(=O)OC)c(C)c4)cn23)cc1C.
What is the InChIKey of methyl 2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid?
The InChIKey is HXFYTERLHTVNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3.C28H26F3N3O3/c1-5-26(36)22-8-7-20(13-17(22)2)25-15-34-27-24(33-11-10-29(30,31)32)14-21(16-35(25)27)19-6-9-23(18(3)12-19)28(37)38-4;1-4-25(35)21-7-6-19(12-16(21)2)24-14-33-26-23(32-10-9-28(29,30)31)13-20(15-34(24)26)18-5-8-22(27(36)37)17(3)11-18/h6-9,12-16,33H,5,10-11H2,1-4H3;5-8,11-15,32H,4,9-10H2,1-3H3,(H,36,37).
What are the key properties of methyl 2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid?
methyl 2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid has a molecular weight of 1033.08 g/mol, XLogP of 13.97, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate;2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoic acid is sourced from PubChem (CID 158614650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).