dipotassium;tert-butyl (2S)-4-(2-cyano-3-fluorophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile;hydride;methane;oxido formate;hydrochloride

C97H126Cl3F5K2N18O10 — CID 159954351

About dipotassium;tert-butyl (2S)-4-(2-cyano-3-fluorophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile;hydride;methane;oxido formate;hydrochloride

dipotassium;tert-butyl (2S)-4-(2-cyano-3-fluorophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile;hydride;methane;oxido formate;hydrochloride (PubChem CID 159954351) has the molecular formula C97H126Cl3F5K2N18O10 and a molecular weight of 1983.74 g/mol. Its IUPAC name is dipotassium;tert-butyl (2S)-4-(2-cyano-3-fluorophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile;hydride;methane;oxido formate;hydrochloride.

Molecular Properties

• Compound Name: dipotassium;tert-butyl (2S)-4-(2-cyano-3-fluorophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile;hydride;methane;oxido formate;hydrochloride
• PubChem CID: 159954351
• Molecular Formula: C97H126Cl3F5K2N18O10
• Molecular Weight: 1983.74 g/mol
• Exact Mass: 1980.82
• IUPAC Name: dipotassium;tert-butyl (2S)-4-(2-cyano-3-fluorophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile;hydride;methane;oxido formate;hydrochloride
• SMILES: C.C.C[C@H]1CN(c2cccc(F)c2C#N)CCN1.C[C@H]1CN(c2cccc(F)c2C#N)CCN1C(=O)OC(C)(C)C.C[C@H]1CNCCN1C(=O)OC(C)(C)C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3C#N)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C.Cl.N#Cc1c(F)cccc1F.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C30H34ClFN6O.C18H22ClN3O2.C17H22FN3O2.C12H14FN3.C10H20N2O2.C7H3F2N.CH2O3.2CH4.ClH.2K.H/c1-21-19-37(27-10-6-8-26(32)24(27)18-33)15-16-38(21)30(39)29-17-23(22(2)34(29)3)20-35-11-13-36(14-12-35)28-9-5-4-7-25(28)31;1-13-14(11-17(18(23)24)20(13)2)12-21-7-9-22(10-8-21)16-6-4-3-5-15(16)19;1-12-11-20(15-7-5-6-14(18)13(15)10-19)8-9-21(12)16(22)23-17(2,3)4;1-9-8-16(6-5-15-9)12-4-2-3-11(13)10(12)7-14;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4;8-6-2-1-3-7(9)5(6)4-10;2-1-4-3;;;;;;/h4-10,17,21H,11-16,19-20H2,1-3H3;3-6,11H,7-10,12H2,1-2H3,(H,23,24);5-7,12H,8-9,11H2,1-4H3;2-4,9,15H,5-6,8H2,1H3;8,11H,5-7H2,1-4H3;1-3H;1,3H;2*1H4;1H;;;/q;;;;;;;;;;2*+1;-1/p-1/t21-;;12-;9-;8-;;;;;;;;/m0.000......../s1
• InChIKey: ZTRYIBBTAKHPKT-QNRUUSTPSA-M
• XLogP: 9.62
• TPSA: 317.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1983.74
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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;tert-butyl (2S)-4-(2-cyano-3-fluorophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile;hydride;methane;oxido formate;hydrochloride?

The IUPAC name of dipotassium;tert-butyl (2S)-4-(2-cyano-3-fluorophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile;hydride;methane;oxido formate;hydrochloride (CID 159954351) is dipotassium;tert-butyl (2S)-4-(2-cyano-3-fluorophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile;hydride;methane;oxido formate;hydrochloride.

What is the SMILES notation for dipotassium;tert-butyl (2S)-4-(2-cyano-3-fluorophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile;hydride;methane;oxido formate;hydrochloride?

The canonical SMILES for dipotassium;tert-butyl (2S)-4-(2-cyano-3-fluorophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile;hydride;methane;oxido formate;hydrochloride is C.C.C[C@H]1CN(c2cccc(F)c2C#N)CCN1.C[C@H]1CN(c2cccc(F)c2C#N)CCN1C(=O)OC(C)(C)C.C[C@H]1CNCCN1C(=O)OC(C)(C)C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3C#N)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C.Cl.N#Cc1c(F)cccc1F.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;tert-butyl (2S)-4-(2-cyano-3-fluorophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile;hydride;methane;oxido formate;hydrochloride?

The InChIKey is ZTRYIBBTAKHPKT-QNRUUSTPSA-M. The full InChI is InChI=1S/C30H34ClFN6O.C18H22ClN3O2.C17H22FN3O2.C12H14FN3.C10H20N2O2.C7H3F2N.CH2O3.2CH4.ClH.2K.H/c1-21-19-37(27-10-6-8-26(32)24(27)18-33)15-16-38(21)30(39)29-17-23(22(2)34(29)3)20-35-11-13-36(14-12-35)28-9-5-4-7-25(28)31;1-13-14(11-17(18(23)24)20(13)2)12-21-7-9-22(10-8-21)16-6-4-3-5-15(16)19;1-12-11-20(15-7-5-6-14(18)13(15)10-19)8-9-21(12)16(22)23-17(2,3)4;1-9-8-16(6-5-15-9)12-4-2-3-11(13)10(12)7-14;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4;8-6-2-1-3-7(9)5(6)4-10;2-1-4-3;;;;;;/h4-10,17,21H,11-16,19-20H2,1-3H3;3-6,11H,7-10,12H2,1-2H3,(H,23,24);5-7,12H,8-9,11H2,1-4H3;2-4,9,15H,5-6,8H2,1H3;8,11H,5-7H2,1-4H3;1-3H;1,3H;2*1H4;1H;;;/q;;;;;;;;;;2*+1;-1/p-1/t21-;;12-;9-;8-;;;;;;;;/m0.000......../s1.

What are the key properties of dipotassium;tert-butyl (2S)-4-(2-cyano-3-fluorophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile;hydride;methane;oxido formate;hydrochloride?

dipotassium;tert-butyl (2S)-4-(2-cyano-3-fluorophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile;hydride;methane;oxido formate;hydrochloride has a molecular weight of 1983.74 g/mol, XLogP of 9.62, 12 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;tert-butyl (2S)-4-(2-cyano-3-fluorophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;2,6-difluorobenzonitrile;2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]benzonitrile;hydride;methane;oxido formate;hydrochloride is sourced from PubChem (CID 159954351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).