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

C53H50F6N8O6 — CID 161289501

IUPACmethyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate;methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(-c4ccncc4)cn23)cc1C.COC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)cc1C
InChIInChI=1S/C29H29F3N4O4.C24H21F3N4O2/c1-18-14-20(6-7-22(18)26(37)39-5)24-16-34-25-23(15-21(17-36(24)25)19-8-11-33-12-9-19)35(13-10-29(30,31)32)27(38)40-28(2,3)4;1-15-11-17(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/h6-9,11-12,14-17H,10,13H2,1-5H3;3-6,8-9,11-14,29H,7,10H2,1-2H3
InChIKeyVGDXDOLXNQKMLH-UHFFFAOYSA-N
MW1009.02 g/mol
LogP12.37
Rot. Bonds12

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

methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate;methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate (PubChem CID 161289501) has the molecular formula C53H50F6N8O6 and a molecular weight of 1009.02 g/mol. Its IUPAC name is methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate;methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate;methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate
PubChem CID161289501
Molecular FormulaC53H50F6N8O6
Molecular Weight1009.02 g/mol
Exact Mass1008.38
IUPAC Namemethyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate;methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(-c4ccncc4)cn23)cc1C.COC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)cc1C
InChIInChI=1S/C29H29F3N4O4.C24H21F3N4O2/c1-18-14-20(6-7-22(18)26(37)39-5)24-16-34-25-23(15-21(17-36(24)25)19-8-11-33-12-9-19)35(13-10-29(30,31)32)27(38)40-28(2,3)4;1-15-11-17(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/h6-9,11-12,14-17H,10,13H2,1-5H3;3-6,8-9,11-14,29H,7,10H2,1-2H3
InChIKeyVGDXDOLXNQKMLH-UHFFFAOYSA-N
XLogP12.37
TPSA154.55 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.02
LogP ≤ 512.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate;methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate with MolForge

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Related Compounds

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CID 71222718
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
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US10214546, Example 89
CID 134472013
(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-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]benzoate
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methyl 4-[(E,4R)-4-methyl-5-[(1-methylbenzimidazol-2-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459593
4-((4-(2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl)-2-fluorophenyl)carbamoyl)-3-methylbenzoic acid
CID 176268053
methyl 3-((4-(2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)carbamoyl)-4-fluorobenzoate
CID 176268110

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate;methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate?
The IUPAC name of methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate;methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate (CID 161289501) is methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate;methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate.
What is the SMILES notation for methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate;methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate?
The canonical SMILES for methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate;methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(-c4ccncc4)cn23)cc1C.COC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)cc1C.
What is the InChIKey of methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate;methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate?
The InChIKey is VGDXDOLXNQKMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4.C24H21F3N4O2/c1-18-14-20(6-7-22(18)26(37)39-5)24-16-34-25-23(15-21(17-36(24)25)19-8-11-33-12-9-19)35(13-10-29(30,31)32)27(38)40-28(2,3)4;1-15-11-17(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/h6-9,11-12,14-17H,10,13H2,1-5H3;3-6,8-9,11-14,29H,7,10H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate;methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate?
methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate;methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate has a molecular weight of 1009.02 g/mol, XLogP of 12.37, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]-6-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl]benzoate;methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate is sourced from PubChem (CID 161289501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).