methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate

C61H60F6N6O10 — CID 159828921

IUPACmethyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;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(N(CCC(F)(F)F)C(=O)OC(C)(C)C)c3ncc(-c4ccc(C(=O)OC)c(C)c4)n3c2)cc1C.COC(=O)c1ccc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)OC)c(C)c4)n3c2)cc1C
InChIInChI=1S/C33H34F3N3O6.C28H26F3N3O4/c1-19-14-21(8-10-24(19)29(40)43-6)23-16-26(38(13-12-33(34,35)36)31(42)45-32(3,4)5)28-37-17-27(39(28)18-23)22-9-11-25(20(2)15-22)30(41)44-7;1-16-11-18(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/h8-11,14-18H,12-13H2,1-7H3;5-8,11-15,32H,9-10H2,1-4H3
InChIKeyNNEYLDINQGTXSG-UHFFFAOYSA-N
MW1151.17 g/mol
LogP13.77
Rot. Bonds14

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

methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate (PubChem CID 159828921) has the molecular formula C61H60F6N6O10 and a molecular weight of 1151.17 g/mol. Its IUPAC name is methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate
PubChem CID159828921
Molecular FormulaC61H60F6N6O10
Molecular Weight1151.17 g/mol
Exact Mass1150.43
IUPAC Namemethyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;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(N(CCC(F)(F)F)C(=O)OC(C)(C)C)c3ncc(-c4ccc(C(=O)OC)c(C)c4)n3c2)cc1C.COC(=O)c1ccc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)OC)c(C)c4)n3c2)cc1C
InChIInChI=1S/C33H34F3N3O6.C28H26F3N3O4/c1-19-14-21(8-10-24(19)29(40)43-6)23-16-26(38(13-12-33(34,35)36)31(42)45-32(3,4)5)28-37-17-27(39(28)18-23)22-9-11-25(20(2)15-22)30(41)44-7;1-16-11-18(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/h8-11,14-18H,12-13H2,1-7H3;5-8,11-15,32H,9-10H2,1-4H3
InChIKeyNNEYLDINQGTXSG-UHFFFAOYSA-N
XLogP13.77
TPSA181.37 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.17
LogP ≤ 513.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;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

US9718828, Example, 132
CID 71222718
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
US10214546, Example 90
CID 121464626
methyl 2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzoate
CID 129139685
US10214546, Example 89
CID 134472013
US11186579, Example 1
CID 146341478
US9718828, Example, 149
CID 71222818
(1R,8S)-N-[(6-amino-2,4-dimethylpyridin-3-y])methyl]-12-{imidazo[1,2-a]pyridin-2-yl}-15-oxatetracyclo [6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide
CID 124131937
US11466034, Example 9
CID 166177890
Methyl 4-[2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridin-9-yl]benzoate
CID 86577935

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;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 methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate (CID 159828921) is methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;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 methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;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 methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;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(N(CCC(F)(F)F)C(=O)OC(C)(C)C)c3ncc(-c4ccc(C(=O)OC)c(C)c4)n3c2)cc1C.COC(=O)c1ccc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)OC)c(C)c4)n3c2)cc1C.
What is the InChIKey of methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate?
The InChIKey is NNEYLDINQGTXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O6.C28H26F3N3O4/c1-19-14-21(8-10-24(19)29(40)43-6)23-16-26(38(13-12-33(34,35)36)31(42)45-32(3,4)5)28-37-17-27(39(28)18-23)22-9-11-25(20(2)15-22)30(41)44-7;1-16-11-18(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/h8-11,14-18H,12-13H2,1-7H3;5-8,11-15,32H,9-10H2,1-4H3.
What are the key properties of methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate?
methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;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 1151.17 g/mol, XLogP of 13.77, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;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 159828921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).