4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate

C61H62F6N6O10 — CID 158871602

IUPAC4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(-c4ccccc4OC)cn23)cc1C.COc1ccccc1-c1cc(N(CCC(F)(F)F)C(=O)OC(C)(C)C)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1
InChIInChI=1S/C31H32F3N3O5.C30H30F3N3O5/c1-19-15-20(11-12-22(19)28(38)41-6)25-17-35-27-24(36(14-13-31(32,33)34)29(39)42-30(2,3)4)16-21(18-37(25)27)23-9-7-8-10-26(23)40-5;1-18-14-19(10-11-21(18)27(37)38)24-16-34-26-23(35(13-12-30(31,32)33)28(39)41-29(2,3)4)15-20(17-36(24)26)22-8-6-7-9-25(22)40-5/h7-12,15-18H,13-14H2,1-6H3;6-11,14-17H,12-13H2,1-5H3,(H,37,38)
InChIKeyJBXJIYTZAPTUGT-UHFFFAOYSA-N
MW1153.19 g/mol
LogP14.84
Rot. Bonds14

About 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate

4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (PubChem CID 158871602) has the molecular formula C61H62F6N6O10 and a molecular weight of 1153.19 g/mol. Its IUPAC name is 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Name4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
PubChem CID158871602
Molecular FormulaC61H62F6N6O10
Molecular Weight1153.19 g/mol
Exact Mass1152.44
IUPAC Name4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(-c4ccccc4OC)cn23)cc1C.COc1ccccc1-c1cc(N(CCC(F)(F)F)C(=O)OC(C)(C)C)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1
InChIInChI=1S/C31H32F3N3O5.C30H30F3N3O5/c1-19-15-20(11-12-22(19)28(38)41-6)25-17-35-27-24(36(14-13-31(32,33)34)29(39)42-30(2,3)4)16-21(18-37(25)27)23-9-7-8-10-26(23)40-5;1-18-14-19(10-11-21(18)27(37)38)24-16-34-26-23(35(13-12-30(31,32)33)28(39)41-29(2,3)4)15-20(17-36(24)26)22-8-6-7-9-25(22)40-5/h7-12,15-18H,13-14H2,1-6H3;6-11,14-17H,12-13H2,1-5H3,(H,37,38)
InChIKeyJBXJIYTZAPTUGT-UHFFFAOYSA-N
XLogP14.84
TPSA175.74 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.19
LogP ≤ 514.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate with MolForge

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Related Compounds

US10087188, Example 172
CID 121455794
N-cyclopropyl-4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide
CID 66554609
CID 88581327
CID 88581327
US10087188, Example 108
CID 121455546
US10087188, Example 66
CID 121455590
US10087188, Example 122
CID 121455732
US10087188, Example 149
CID 121455803
US10087188, Example 171
CID 121455893
US10214546, Example 210
CID 121456527
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189578
4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-yl-5-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155531677
4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 164610249

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The IUPAC name of 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (CID 158871602) is 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.
What is the SMILES notation for 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The canonical SMILES for 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(-c4ccccc4OC)cn23)cc1C.COc1ccccc1-c1cc(N(CCC(F)(F)F)C(=O)OC(C)(C)C)c2ncc(-c3ccc(C(=O)O)c(C)c3)n2c1.
What is the InChIKey of 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The InChIKey is JBXJIYTZAPTUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O5.C30H30F3N3O5/c1-19-15-20(11-12-22(19)28(38)41-6)25-17-35-27-24(36(14-13-31(32,33)34)29(39)42-30(2,3)4)16-21(18-37(25)27)23-9-7-8-10-26(23)40-5;1-18-14-19(10-11-21(18)27(37)38)24-16-34-26-23(35(13-12-30(31,32)33)28(39)41-29(2,3)4)15-20(17-36(24)26)22-8-6-7-9-25(22)40-5/h7-12,15-18H,13-14H2,1-6H3;6-11,14-17H,12-13H2,1-5H3,(H,37,38).
What are the key properties of 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate has a molecular weight of 1153.19 g/mol, XLogP of 14.84, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is sourced from PubChem (CID 158871602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).