dipotassium;sodium;deuterio(fluoro)methane;bis(3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-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

C101H95ClF5K2N20NaO13 — CID 157161601

About dipotassium;sodium;deuterio(fluoro)methane;bis(3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-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;bis(3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-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 157161601) has the molecular formula C101H95ClF5K2N20NaO13 and a molecular weight of 2029.63 g/mol. Its IUPAC name is dipotassium;sodium;deuterio(fluoro)methane;bis(3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-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 Name: dipotassium;sodium;deuterio(fluoro)methane;bis(3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-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: 157161601
• Molecular Formula: C101H95ClF5K2N20NaO13
• Molecular Weight: 2029.63 g/mol
• Exact Mass: 2027.62
• IUPAC Name: dipotassium;sodium;deuterio(fluoro)methane;bis(3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-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
• SMILES: 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(N3CCN(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
• InChI: InChI=1S/C25H22FN5O2.2C24H20FN5O2.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;2*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;2*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
• InChIKey: UDWZGQNZRZGTCQ-GDXMXPMKSA-L
• XLogP: 5.60
• TPSA: 416.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2029.63
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

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'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;sodium;deuterio(fluoro)methane;bis(3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-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;bis(3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-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 157161601) is dipotassium;sodium;deuterio(fluoro)methane;bis(3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-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;bis(3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-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;bis(3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-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(N3CCN(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;bis(3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-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 UDWZGQNZRZGTCQ-GDXMXPMKSA-L. The full InChI is InChI=1S/C25H22FN5O2.2C24H20FN5O2.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;2*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;2*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;bis(3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-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;bis(3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-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 2029.63 g/mol, XLogP of 5.60, 16 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;sodium;deuterio(fluoro)methane;bis(3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-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 157161601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).