4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate

C54H48F6N6O8 — CID 158654488

IUPAC4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)OC)c(C)c4)n3c2)cc1C.Cc1cc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)O)c(C)c4)n3c2)ccc1C(=O)O
InChIInChI=1S/C28H26F3N3O4.C26H22F3N3O4/c1-16-11-18(5-7-21(16)26(35)37-3)20-13-23(32-10-9-28(29,30)31)25-33-14-24(34(25)15-20)19-6-8-22(17(2)12-19)27(36)38-4;1-14-9-16(3-5-19(14)24(33)34)18-11-21(30-8-7-26(27,28)29)23-31-12-22(32(23)13-18)17-4-6-20(25(35)36)15(2)10-17/h5-8,11-15,32H,9-10H2,1-4H3;3-6,9-13,30H,7-8H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyIBYRALASXFAJFC-UHFFFAOYSA-N
MW1023.00 g/mol
LogP12.27
Rot. Bonds14

About 4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate

4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate (PubChem CID 158654488) has the molecular formula C54H48F6N6O8 and a molecular weight of 1023.00 g/mol. Its IUPAC name is 4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate.

Molecular Properties

Compound Name4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate
PubChem CID158654488
Molecular FormulaC54H48F6N6O8
Molecular Weight1023.00 g/mol
Exact Mass1022.34
IUPAC Name4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)OC)c(C)c4)n3c2)cc1C.Cc1cc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)O)c(C)c4)n3c2)ccc1C(=O)O
InChIInChI=1S/C28H26F3N3O4.C26H22F3N3O4/c1-16-11-18(5-7-21(16)26(35)37-3)20-13-23(32-10-9-28(29,30)31)25-33-14-24(34(25)15-20)19-6-8-22(17(2)12-19)27(36)38-4;1-14-9-16(3-5-19(14)24(33)34)18-11-21(30-8-7-26(27,28)29)23-31-12-22(32(23)13-18)17-4-6-20(25(35)36)15(2)10-17/h5-8,11-15,32H,9-10H2,1-4H3;3-6,9-13,30H,7-8H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyIBYRALASXFAJFC-UHFFFAOYSA-N
XLogP12.27
TPSA185.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.00
LogP ≤ 512.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate 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
Methyl 2-fluoro-4-[3-[1-(7-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370365
Methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370377
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-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate
CID 117704693
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate?
The IUPAC name of 4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate (CID 158654488) is 4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate.
What is the SMILES notation for 4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate?
The canonical SMILES for 4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)OC)c(C)c4)n3c2)cc1C.Cc1cc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)O)c(C)c4)n3c2)ccc1C(=O)O.
What is the InChIKey of 4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate?
The InChIKey is IBYRALASXFAJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4.C26H22F3N3O4/c1-16-11-18(5-7-21(16)26(35)37-3)20-13-23(32-10-9-28(29,30)31)25-33-14-24(34(25)15-20)19-6-8-22(17(2)12-19)27(36)38-4;1-14-9-16(3-5-19(14)24(33)34)18-11-21(30-8-7-26(27,28)29)23-31-12-22(32(23)13-18)17-4-6-20(25(35)36)15(2)10-17/h5-8,11-15,32H,9-10H2,1-4H3;3-6,9-13,30H,7-8H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate?
4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate has a molecular weight of 1023.00 g/mol, XLogP of 12.27, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate is sourced from PubChem (CID 158654488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).