tripotassium;tris(1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate);ethanol;hydrate

C80H86F15K3N18O11 — CID 159087808

IUPACtripotassium;tris(1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate);ethanol;hydrate
SMILESCCO.O.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1.[K+].[K+].[K+]
InChIInChI=1S/3C26H27F5N6O3.C2H6O.3K.H2O/c3*27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40;1-2-3;;;;/h3*1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40);3H,2H2,1H3;;;;1H2/q;;;;3*+1;/p-3/t3*15-,19-;;;;;/m111...../s1
InChIKeyULPAYHQZTSDSQU-JRTRHLKFSA-K
MW1877.95 g/mol
LogP0.59
Rot. Bonds12

About tripotassium;tris(1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate);ethanol;hydrate

tripotassium;tris(1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate);ethanol;hydrate (PubChem CID 159087808) has the molecular formula C80H86F15K3N18O11 and a molecular weight of 1877.95 g/mol. Its IUPAC name is tripotassium;tris(1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate);ethanol;hydrate.

Molecular Properties

Compound Nametripotassium;tris(1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate);ethanol;hydrate
PubChem CID159087808
Molecular FormulaC80H86F15K3N18O11
Molecular Weight1877.95 g/mol
Exact Mass1876.54
IUPAC Nametripotassium;tris(1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate);ethanol;hydrate
SMILESCCO.O.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1.[K+].[K+].[K+]
InChIInChI=1S/3C26H27F5N6O3.C2H6O.3K.H2O/c3*27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40;1-2-3;;;;/h3*1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40);3H,2H2,1H3;;;;1H2/q;;;;3*+1;/p-3/t3*15-,19-;;;;;/m111...../s1
InChIKeyULPAYHQZTSDSQU-JRTRHLKFSA-K
XLogP0.59
TPSA370.99 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001877.95
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze tripotassium;tris(1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate);ethanol;hydrate with MolForge

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Related Compounds

1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate
CID 24821431
potassium;1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate;ethanol
CID 24854304
1-[1-[[(6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate
CID 57693548
1-[1-[[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate
CID 59303504
tris[[1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl] phosphate
CID 87570350
tris[2-[1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-1,3-diphenylpropan-2-yl] phosphate
CID 87570920
2-Methyl-8-[8-[1-oxo-8-[7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-2,8-diazaspiro[4.5]decan-3-yl]-7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 145391102
[4-[2-[6-[3-[1-[1-(1-Benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone
CID 145470785
4-[6-Fluoro-10-[4-(methylaminomethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;4-[6-fluoro-10-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;4-[6-fluoro-10-[4-(1,1,1-trifluoropropan-2-yl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;5-imidazo[1,2-a]pyridin-3-yl-4-[11,11,12,12-tetradeuterio-6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-1,2-dihydropyrrol-3-one
CID 157361200
potassium;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxoimidazo[4,5-b]pyridin-3-id-1-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;ethanol
CID 157468571
3-[6-Fluoro-10-[4-(methylaminomethyl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[6-fluoro-10-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[6-fluoro-10-[4-(1,1,1-trifluoropropan-2-yl)piperidine-1-carbonyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;2-imidazo[1,2-a]pyridin-3-yl-3-[11,11,12,12-tetradeuterio-6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]cyclopent-2-en-1-one
CID 157477283
2-[(2R,5R)-2-[(2-chloroimidazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(2,4-dimethylimidazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(imidazol-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[2-(trifluoromethyl)imidazol-1-yl]methyl]piperazin-1-yl]ethanone
CID 157670004

Frequently Asked Questions

What is the IUPAC name of tripotassium;tris(1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate);ethanol;hydrate?
The IUPAC name of tripotassium;tris(1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate);ethanol;hydrate (CID 159087808) is tripotassium;tris(1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate);ethanol;hydrate.
What is the SMILES notation for tripotassium;tris(1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate);ethanol;hydrate?
The canonical SMILES for tripotassium;tris(1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate);ethanol;hydrate is CCO.O.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1.[K+].[K+].[K+].
What is the InChIKey of tripotassium;tris(1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate);ethanol;hydrate?
The InChIKey is ULPAYHQZTSDSQU-JRTRHLKFSA-K. The full InChI is InChI=1S/3C26H27F5N6O3.C2H6O.3K.H2O/c3*27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40;1-2-3;;;;/h3*1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40);3H,2H2,1H3;;;;1H2/q;;;;3*+1;/p-3/t3*15-,19-;;;;;/m111...../s1.
What are the key properties of tripotassium;tris(1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate);ethanol;hydrate?
tripotassium;tris(1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate);ethanol;hydrate has a molecular weight of 1877.95 g/mol, XLogP of 0.59, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;tris(1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate);ethanol;hydrate is sourced from PubChem (CID 159087808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).