dipotassium;sodium;deuterio(fluoro)methane;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylic acid;hydride;methanol;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate;oxido formate;1-pyridin-2-ylpiperazine;hydroxide

C102H96ClF5K2N19NaO13 — CID 157060321

IUPACdipotassium;sodium;deuterio(fluoro)methane;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylic acid;hydride;methanol;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate;oxido formate;1-pyridin-2-ylpiperazine;hydroxide
SMILESCO.COC(=O)c1ccc2nc(Cl)c(-c3ccc(F)cc3)nc2c1.COC(=O)c1ccc2nc(N3CCN(c4ccccn4)CC3)c(-c3ccc(F)cc3)nc2c1.O=C(O)c1ccc2nc(N3CCC(c4ccccn4)CC3)c(-c3ccc(F)cc3)nc2c1.O=C(O)c1ccc2nc(N3CCN(c4ccccn4)CC3)c(-c3ccc(F)cc3)nc2c1.O=CO[O-].[2H]CF.[H-].[K+].[K+].[Na+].[OH-].c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C25H22FN5O2.C25H21FN4O2.C24H20FN5O2.C16H10ClFN2O2.C9H13N3.CH3F.CH2O3.CH4O.2K.Na.H2O.H/c1-33-25(32)18-7-10-20-21(16-18)28-23(17-5-8-19(26)9-6-17)24(29-20)31-14-12-30(13-15-31)22-4-2-3-11-27-22;26-19-7-4-17(5-8-19)23-24(29-21-9-6-18(25(31)32)15-22(21)28-23)30-13-10-16(11-14-30)20-3-1-2-12-27-20;25-18-7-4-16(5-8-18)22-23(28-19-9-6-17(24(31)32)15-20(19)27-22)30-13-11-29(12-14-30)21-3-1-2-10-26-21;1-22-16(21)10-4-7-12-13(8-10)19-14(15(17)20-12)9-2-5-11(18)6-3-9;1-2-4-11-9(3-1)12-7-5-10-6-8-12;1-2;2-1-4-3;1-2;;;;;/h2-11,16H,12-15H2,1H3;1-9,12,15-16H,10-11,13-14H2,(H,31,32);1-10,15H,11-14H2,(H,31,32);2-8H,1H3;1-4,10H,5-8H2;1H3;1,3H;2H,1H3;;;;1H2;/q;;;;;;;;3*+1;;-1/p-2/i;;;;;1D;;;;;;;
InChIKeyFXFMQNWPXXOISO-GDXMXPMKSA-L
MW2028.65 g/mol
LogP6.66
Rot. Bonds16

About dipotassium;sodium;deuterio(fluoro)methane;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylic acid;hydride;methanol;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate;oxido formate;1-pyridin-2-ylpiperazine;hydroxide

dipotassium;sodium;deuterio(fluoro)methane;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylic acid;hydride;methanol;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate;oxido formate;1-pyridin-2-ylpiperazine;hydroxide (PubChem CID 157060321) has the molecular formula C102H96ClF5K2N19NaO13 and a molecular weight of 2028.65 g/mol. Its IUPAC name is dipotassium;sodium;deuterio(fluoro)methane;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylic acid;hydride;methanol;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate;oxido formate;1-pyridin-2-ylpiperazine;hydroxide.

Molecular Properties

Compound Namedipotassium;sodium;deuterio(fluoro)methane;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylic acid;hydride;methanol;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate;oxido formate;1-pyridin-2-ylpiperazine;hydroxide
PubChem CID157060321
Molecular FormulaC102H96ClF5K2N19NaO13
Molecular Weight2028.65 g/mol
Exact Mass2026.63
IUPAC Namedipotassium;sodium;deuterio(fluoro)methane;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylic acid;hydride;methanol;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate;oxido formate;1-pyridin-2-ylpiperazine;hydroxide
SMILESCO.COC(=O)c1ccc2nc(Cl)c(-c3ccc(F)cc3)nc2c1.COC(=O)c1ccc2nc(N3CCN(c4ccccn4)CC3)c(-c3ccc(F)cc3)nc2c1.O=C(O)c1ccc2nc(N3CCC(c4ccccn4)CC3)c(-c3ccc(F)cc3)nc2c1.O=C(O)c1ccc2nc(N3CCN(c4ccccn4)CC3)c(-c3ccc(F)cc3)nc2c1.O=CO[O-].[2H]CF.[H-].[K+].[K+].[Na+].[OH-].c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C25H22FN5O2.C25H21FN4O2.C24H20FN5O2.C16H10ClFN2O2.C9H13N3.CH3F.CH2O3.CH4O.2K.Na.H2O.H/c1-33-25(32)18-7-10-20-21(16-18)28-23(17-5-8-19(26)9-6-17)24(29-20)31-14-12-30(13-15-31)22-4-2-3-11-27-22;26-19-7-4-17(5-8-19)23-24(29-21-9-6-18(25(31)32)15-22(21)28-23)30-13-10-16(11-14-30)20-3-1-2-12-27-20;25-18-7-4-16(5-8-18)22-23(28-19-9-6-17(24(31)32)15-20(19)27-22)30-13-11-29(12-14-30)21-3-1-2-10-26-21;1-22-16(21)10-4-7-12-13(8-10)19-14(15(17)20-12)9-2-5-11(18)6-3-9;1-2-4-11-9(3-1)12-7-5-10-6-8-12;1-2;2-1-4-3;1-2;;;;;/h2-11,16H,12-15H2,1H3;1-9,12,15-16H,10-11,13-14H2,(H,31,32);1-10,15H,11-14H2,(H,31,32);2-8H,1H3;1-4,10H,5-8H2;1H3;1,3H;2H,1H3;;;;1H2;/q;;;;;;;;3*+1;;-1/p-2/i;;;;;1D;;;;;;;
InChIKeyFXFMQNWPXXOISO-GDXMXPMKSA-L
XLogP6.66
TPSA412.94 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002028.65
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;sodium;deuterio(fluoro)methane;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylic acid;hydride;methanol;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate;oxido formate;1-pyridin-2-ylpiperazine;hydroxide with MolForge

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Related Compounds

[2-(3-Propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate
CID 123610461
(2-Piperazin-1-yl-4-pyridinyl)methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate
CID 123809027
3-[4-[6-[3-[6-Methoxycarbonyl-3-[4-[3-(trifluoromethyl)pyridin-2-yl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)pyridin-2-yl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
CID 134171311
Methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine
CID 158379652
sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;deuterioethane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide
CID 158702957
Methane;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate;4-[4-(trifluoromethyl)phenyl]piperidine
CID 158828328
Sodium;methanol;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;hydroxide
CID 159234189
3-[Methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[6-(trifluoromethyl)-3-pyridinyl]quinoxaline-6-carboxylic acid
CID 159583405
Methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate;4-[4-(trifluoromethyl)phenyl]piperidine
CID 159809345
Bis(3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid);methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate;4-[4-(trifluoromethyl)phenyl]piperidine
CID 160059326
sodium;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;molecular hydrogen;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;2-piperidin-4-yl-3-(trifluoromethyl)pyridine;hydroxide
CID 160087780
2-(5-Fluoropyridin-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)pyridin-2-yl]quinoxaline-6-carboxylic acid
CID 160581033

Frequently Asked Questions

What is the IUPAC name of dipotassium;sodium;deuterio(fluoro)methane;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylic acid;hydride;methanol;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate;oxido formate;1-pyridin-2-ylpiperazine;hydroxide?
The IUPAC name of dipotassium;sodium;deuterio(fluoro)methane;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylic acid;hydride;methanol;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate;oxido formate;1-pyridin-2-ylpiperazine;hydroxide (CID 157060321) is dipotassium;sodium;deuterio(fluoro)methane;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylic acid;hydride;methanol;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate;oxido formate;1-pyridin-2-ylpiperazine;hydroxide.
What is the SMILES notation for dipotassium;sodium;deuterio(fluoro)methane;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylic acid;hydride;methanol;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate;oxido formate;1-pyridin-2-ylpiperazine;hydroxide?
The canonical SMILES for dipotassium;sodium;deuterio(fluoro)methane;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylic acid;hydride;methanol;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate;oxido formate;1-pyridin-2-ylpiperazine;hydroxide is CO.COC(=O)c1ccc2nc(Cl)c(-c3ccc(F)cc3)nc2c1.COC(=O)c1ccc2nc(N3CCN(c4ccccn4)CC3)c(-c3ccc(F)cc3)nc2c1.O=C(O)c1ccc2nc(N3CCC(c4ccccn4)CC3)c(-c3ccc(F)cc3)nc2c1.O=C(O)c1ccc2nc(N3CCN(c4ccccn4)CC3)c(-c3ccc(F)cc3)nc2c1.O=CO[O-].[2H]CF.[H-].[K+].[K+].[Na+].[OH-].c1ccc(N2CCNCC2)nc1.
What is the InChIKey of dipotassium;sodium;deuterio(fluoro)methane;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylic acid;hydride;methanol;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate;oxido formate;1-pyridin-2-ylpiperazine;hydroxide?
The InChIKey is FXFMQNWPXXOISO-GDXMXPMKSA-L. The full InChI is InChI=1S/C25H22FN5O2.C25H21FN4O2.C24H20FN5O2.C16H10ClFN2O2.C9H13N3.CH3F.CH2O3.CH4O.2K.Na.H2O.H/c1-33-25(32)18-7-10-20-21(16-18)28-23(17-5-8-19(26)9-6-17)24(29-20)31-14-12-30(13-15-31)22-4-2-3-11-27-22;26-19-7-4-17(5-8-19)23-24(29-21-9-6-18(25(31)32)15-22(21)28-23)30-13-10-16(11-14-30)20-3-1-2-12-27-20;25-18-7-4-16(5-8-18)22-23(28-19-9-6-17(24(31)32)15-20(19)27-22)30-13-11-29(12-14-30)21-3-1-2-10-26-21;1-22-16(21)10-4-7-12-13(8-10)19-14(15(17)20-12)9-2-5-11(18)6-3-9;1-2-4-11-9(3-1)12-7-5-10-6-8-12;1-2;2-1-4-3;1-2;;;;;/h2-11,16H,12-15H2,1H3;1-9,12,15-16H,10-11,13-14H2,(H,31,32);1-10,15H,11-14H2,(H,31,32);2-8H,1H3;1-4,10H,5-8H2;1H3;1,3H;2H,1H3;;;;1H2;/q;;;;;;;;3*+1;;-1/p-2/i;;;;;1D;;;;;;;.
What are the key properties of dipotassium;sodium;deuterio(fluoro)methane;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylic acid;hydride;methanol;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate;oxido formate;1-pyridin-2-ylpiperazine;hydroxide?
dipotassium;sodium;deuterio(fluoro)methane;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylic acid;hydride;methanol;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate;oxido formate;1-pyridin-2-ylpiperazine;hydroxide has a molecular weight of 2028.65 g/mol, XLogP of 6.66, 16 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;sodium;deuterio(fluoro)methane;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid;3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylic acid;hydride;methanol;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate;oxido formate;1-pyridin-2-ylpiperazine;hydroxide is sourced from PubChem (CID 157060321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).