4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide

C56H54F6N8O6 — CID 158886085

IUPAC4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide
SMILESCCNC(=O)c1ccc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NCC)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/C30H32F3N5O2.C26H22F3N3O4/c1-5-34-28(39)23-9-7-20(13-18(23)3)22-15-25(36-12-11-30(31,32)33)27-37-16-26(38(27)17-22)21-8-10-24(19(4)14-21)29(40)35-6-2;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/h7-10,13-17,36H,5-6,11-12H2,1-4H3,(H,34,39)(H,35,40);3-6,9-13,30H,7-8H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyJDQLVESTOCXPDX-UHFFFAOYSA-N
MW1049.09 g/mol
LogP12.19
Rot. Bonds16

About 4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide

4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide (PubChem CID 158886085) has the molecular formula C56H54F6N8O6 and a molecular weight of 1049.09 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;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide
PubChem CID158886085
Molecular FormulaC56H54F6N8O6
Molecular Weight1049.09 g/mol
Exact Mass1048.41
IUPAC Name4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide
SMILESCCNC(=O)c1ccc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NCC)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/C30H32F3N5O2.C26H22F3N3O4/c1-5-34-28(39)23-9-7-20(13-18(23)3)22-15-25(36-12-11-30(31,32)33)27-37-16-26(38(27)17-22)21-8-10-24(19(4)14-21)29(40)35-6-2;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/h7-10,13-17,36H,5-6,11-12H2,1-4H3,(H,34,39)(H,35,40);3-6,9-13,30H,7-8H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyJDQLVESTOCXPDX-UHFFFAOYSA-N
XLogP12.19
TPSA191.46 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.09
LogP ≤ 512.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide with MolForge

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Related Compounds

US10087188, Example 30
CID 121454982
US10087188, Example 168
CID 121455523
US10087188, Example 158
CID 121455701
US10087188, Example 99
CID 121455810
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CID 155527082
3-[N-(2-carboxybenzoyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10026868
4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
4-(2-hydroxypropan-2-yl)-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide
CID 59175469
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
3-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
CID 89523011
4-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
CID 89523537
4-[8-Amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
CID 132247592

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;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide?
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;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide (CID 158886085) is 4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide.
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;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide?
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;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide is CCNC(=O)c1ccc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NCC)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;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide?
The InChIKey is JDQLVESTOCXPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O2.C26H22F3N3O4/c1-5-34-28(39)23-9-7-20(13-18(23)3)22-15-25(36-12-11-30(31,32)33)27-37-16-26(38(27)17-22)21-8-10-24(19(4)14-21)29(40)35-6-2;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/h7-10,13-17,36H,5-6,11-12H2,1-4H3,(H,34,39)(H,35,40);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;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide?
4-[3-(4-carboxy-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide has a molecular weight of 1049.09 g/mol, XLogP of 12.19, 16 rotatable bonds, 6 hydrogen bond donors, and 10 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;N-ethyl-4-[3-[4-(ethylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzamide is sourced from PubChem (CID 158886085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).