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

C47H40F6N8O4 — CID 158940379

IUPACmethyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid
SMILESCOC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)ccc1C(=O)O
InChIInChI=1S/C24H21F3N4O2.C23H19F3N4O2/c1-15-11-17(3-4-19(15)23(32)33-2)21-13-30-22-20(29-10-7-24(25,26)27)12-18(14-31(21)22)16-5-8-28-9-6-16;1-14-10-16(2-3-18(14)22(31)32)20-12-29-21-19(28-9-6-23(24,25)26)11-17(13-30(20)21)15-4-7-27-8-5-15/h3-6,8-9,11-14,29H,7,10H2,1-2H3;2-5,7-8,10-13,28H,6,9H2,1H3,(H,31,32)
InChIKeyJKEBFSDHCSDMBG-UHFFFAOYSA-N
MW894.88 g/mol
LogP10.96
Rot. Bonds12

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

methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid (PubChem CID 158940379) has the molecular formula C47H40F6N8O4 and a molecular weight of 894.88 g/mol. Its IUPAC name is methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Namemethyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid
PubChem CID158940379
Molecular FormulaC47H40F6N8O4
Molecular Weight894.88 g/mol
Exact Mass894.31
IUPAC Namemethyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid
SMILESCOC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)ccc1C(=O)O
InChIInChI=1S/C24H21F3N4O2.C23H19F3N4O2/c1-15-11-17(3-4-19(15)23(32)33-2)21-13-30-22-20(29-10-7-24(25,26)27)12-18(14-31(21)22)16-5-8-28-9-6-16;1-14-10-16(2-3-18(14)22(31)32)20-12-29-21-19(28-9-6-23(24,25)26)11-17(13-30(20)21)15-4-7-27-8-5-15/h3-6,8-9,11-14,29H,7,10H2,1-2H3;2-5,7-8,10-13,28H,6,9H2,1H3,(H,31,32)
InChIKeyJKEBFSDHCSDMBG-UHFFFAOYSA-N
XLogP10.96
TPSA148.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.88
LogP ≤ 510.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-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
US10087188, Example 26
CID 121455605
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
US9718828, Example, 107
CID 90323689
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
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
4-((6-(3-(3-(3-(Trifluoromethyl)phenyl)ureido)phenyl)imidazo[1,2-a]pyrazin-8-ylamino)methyl)benzoic acid
CID 46878733
US11466034, Example 9
CID 166177890
Methyl 4-[2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridin-9-yl]benzoate
CID 86577935
methyl 2-benzyl-5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]benzoate
CID 168271116

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid?
The IUPAC name of methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid (CID 158940379) is methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid.
What is the SMILES notation for methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid?
The canonical SMILES for methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid is COC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)ccc1C(=O)O.
What is the InChIKey of methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid?
The InChIKey is JKEBFSDHCSDMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2.C23H19F3N4O2/c1-15-11-17(3-4-19(15)23(32)33-2)21-13-30-22-20(29-10-7-24(25,26)27)12-18(14-31(21)22)16-5-8-28-9-6-16;1-14-10-16(2-3-18(14)22(31)32)20-12-29-21-19(28-9-6-23(24,25)26)11-17(13-30(20)21)15-4-7-27-8-5-15/h3-6,8-9,11-14,29H,7,10H2,1-2H3;2-5,7-8,10-13,28H,6,9H2,1H3,(H,31,32).
What are the key properties of methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid?
methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid has a molecular weight of 894.88 g/mol, XLogP of 10.96, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 158940379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).