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

C28H32F5KN6O4 — CID 24854304

IUPACpotassium;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
SMILESCCO.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1.[K+]
InChIInChI=1S/C26H27F5N6O3.C2H6O.K/c27-18-4-1-3-17(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;/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40);3H,2H2,1H3;/q;;+1/p-1/t15-,19-;;/m1../s1
InChIKeyDYXNKCSVHJFUSS-LEVQAPRMSA-M
MW650.69 g/mol
LogP0.47
Rot. Bonds4

About 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

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 (PubChem CID 24854304) has the molecular formula C28H32F5KN6O4 and a molecular weight of 650.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepotassium;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
PubChem CID24854304
Molecular FormulaC28H32F5KN6O4
Molecular Weight650.69 g/mol
Exact Mass650.20
IUPAC Namepotassium;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
SMILESCCO.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1.[K+]
InChIInChI=1S/C26H27F5N6O3.C2H6O.K/c27-18-4-1-3-17(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;/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40);3H,2H2,1H3;/q;;+1/p-1/t15-,19-;;/m1../s1
InChIKeyDYXNKCSVHJFUSS-LEVQAPRMSA-M
XLogP0.47
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.69
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCO.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1.[K+].
What is the InChIKey of 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?
The InChIKey is DYXNKCSVHJFUSS-LEVQAPRMSA-M. The full InChI is InChI=1S/C26H27F5N6O3.C2H6O.K/c27-18-4-1-3-17(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;/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40);3H,2H2,1H3;/q;;+1/p-1/t15-,19-;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 650.69 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24854304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).