ethyl 2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate;2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid

C52H50F6N8O6 — CID 159890149

IUPACethyl 2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate;2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(-c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)cn1.CCOC(=O)C(C)(C)n1cc(-c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C27H27F3N4O3.C25H23F3N4O3/c1-4-37-25(36)26(2,3)34-17-21(15-32-34)19-9-11-33-23(16-31-24(33)14-19)20-7-5-6-18(12-20)13-22(35)8-10-27(28,29)30;1-24(2,23(34)35)32-15-19(13-30-32)17-7-9-31-21(14-29-22(31)12-17)18-5-3-4-16(10-18)11-20(33)6-8-25(26,27)28/h5-7,9,11-12,14-17H,4,8,10,13H2,1-3H3;3-5,7,9-10,12-15H,6,8,11H2,1-2H3,(H,34,35)
InChIKeyNUQNLMWKMAKIBU-UHFFFAOYSA-N
MW997.01 g/mol
LogP10.76
Rot. Bonds17

About ethyl 2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate;2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid

ethyl 2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate;2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid (PubChem CID 159890149) has the molecular formula C52H50F6N8O6 and a molecular weight of 997.01 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate;2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate;2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid
PubChem CID159890149
Molecular FormulaC52H50F6N8O6
Molecular Weight997.01 g/mol
Exact Mass996.38
IUPAC Nameethyl 2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate;2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(-c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)cn1.CCOC(=O)C(C)(C)n1cc(-c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C27H27F3N4O3.C25H23F3N4O3/c1-4-37-25(36)26(2,3)34-17-21(15-32-34)19-9-11-33-23(16-31-24(33)14-19)20-7-5-6-18(12-20)13-22(35)8-10-27(28,29)30;1-24(2,23(34)35)32-15-19(13-30-32)17-7-9-31-21(14-29-22(31)12-17)18-5-3-4-16(10-18)11-20(33)6-8-25(26,27)28/h5-7,9,11-12,14-17H,4,8,10,13H2,1-3H3;3-5,7,9-10,12-15H,6,8,11H2,1-2H3,(H,34,35)
InChIKeyNUQNLMWKMAKIBU-UHFFFAOYSA-N
XLogP10.76
TPSA167.98 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.01
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze ethyl 2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate;2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid with MolForge

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Related Compounds

2-(1,5-Dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 44528317
(2S)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
CID 89573969
Tert-butyl 3-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 147172607
5,5,5-Trifluoro-1-[3-[7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
CID 147776122
5,5,5-Trifluoro-1-[3-[7-[1-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one
CID 152988626
2-Methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid
CID 153263517
5,5,5-Trifluoro-1-[3-[7-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one
CID 157353929
5-Tert-butyl-1-(4-fluorophenyl)pyrazol-4-amine;1-[5-tert-butyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;methane;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid
CID 157991910
1-(4-Fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butanoic acid
CID 158159932
1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-amine;(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid
CID 159248027
1-(4-Fluorophenyl)-5-propan-2-ylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]butan-2-one;2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid
CID 159248028
5,5,5-Trifluoro-1-[3-[7-[2-[2-methoxyethyl(methyl)amino]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-(3-methylpyrrolidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-(4-propylpiperazin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
CID 159384848

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate;2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid?
The IUPAC name of ethyl 2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate;2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid (CID 159890149) is ethyl 2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate;2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for ethyl 2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate;2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for ethyl 2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate;2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid is CC(C)(C(=O)O)n1cc(-c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)cn1.CCOC(=O)C(C)(C)n1cc(-c2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)cn1.
What is the InChIKey of ethyl 2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate;2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid?
The InChIKey is NUQNLMWKMAKIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3.C25H23F3N4O3/c1-4-37-25(36)26(2,3)34-17-21(15-32-34)19-9-11-33-23(16-31-24(33)14-19)20-7-5-6-18(12-20)13-22(35)8-10-27(28,29)30;1-24(2,23(34)35)32-15-19(13-30-32)17-7-9-31-21(14-29-22(31)12-17)18-5-3-4-16(10-18)11-20(33)6-8-25(26,27)28/h5-7,9,11-12,14-17H,4,8,10,13H2,1-3H3;3-5,7,9-10,12-15H,6,8,11H2,1-2H3,(H,34,35).
What are the key properties of ethyl 2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate;2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid?
ethyl 2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate;2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid has a molecular weight of 997.01 g/mol, XLogP of 10.76, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoate;2-methyl-2-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 159890149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).