2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-4-fluorobenzonitrile;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-4-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-phenylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium

C145H172Cl4F4N31O5+ — CID 159734983

About 2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-4-fluorobenzonitrile;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-4-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-phenylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium

2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-4-fluorobenzonitrile;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-4-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-phenylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium (PubChem CID 159734983) has the molecular formula C145H172Cl4F4N31O5+ and a molecular weight of 2646.99 g/mol. Its IUPAC name is 2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-4-fluorobenzonitrile;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-4-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-phenylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium.

Molecular Properties

• Compound Name: 2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-4-fluorobenzonitrile;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-4-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-phenylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium
• PubChem CID: 159734983
• Molecular Formula: C145H172Cl4F4N31O5+
• Molecular Weight: 2646.99 g/mol
• Exact Mass: 2643.28
• IUPAC Name: 2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-4-fluorobenzonitrile;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-4-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-phenylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium
• SMILES: Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cc(F)ccc3C#N)CC2)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cc(F)ccc3C#N)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ccccc3N=[N+]=N)CC2)cc(C(=O)N2CCN(c3ccccc3)C[C@@H]2C)n1C.Cc1cc(N2CCN(C(=O)c3cc(CN4CCN(c5ccccc5Cl)CC4)c(C)n3C)CC2)ccc1F.Cc1cc(N2CCN(C(=O)c3cc(CN4CCN(c5ncccc5Cl)CC4)c(C)n3C)CC2)ccc1F
• InChI: InChI=1S/C30H34ClFN6O.C29H32ClFN6O.C29H35ClFN5O.C29H37N8O.C28H34ClFN6O/c1-21-19-37(28-17-25(32)9-8-23(28)18-33)14-15-38(21)30(39)29-16-24(22(2)34(29)3)20-35-10-12-36(13-11-35)27-7-5-4-6-26(27)31;1-21-23(20-34-9-11-35(12-10-34)26-6-4-3-5-25(26)30)17-28(33(21)2)29(38)37-15-13-36(14-16-37)27-18-24(31)8-7-22(27)19-32;1-21-18-24(8-9-26(21)31)34-14-16-36(17-15-34)29(37)28-19-23(22(2)32(28)3)20-33-10-12-35(13-11-33)27-7-5-4-6-25(27)30;1-22-20-36(25-9-5-4-6-10-25)17-18-37(22)29(38)28-19-24(23(2)33(28)3)21-34-13-15-35(16-14-34)27-12-8-7-11-26(27)31-32-30;1-20-17-23(6-7-25(20)30)34-13-15-36(16-14-34)28(37)26-18-22(21(2)32(26)3)19-33-9-11-35(12-10-33)27-24(29)5-4-8-31-27/h4-9,16-17,21H,10-15,19-20H2,1-3H3;3-8,17-18H,9-16,20H2,1-2H3;4-9,18-19H,10-17,20H2,1-3H3;4-12,19,22,30H,13-18,20-21H2,1-3H3;4-8,17-18H,9-16,19H2,1-3H3/q;;;+1;/t21-;;;22-;/m0..0./s1
• InChIKey: NBSJGIPIGQPDAW-WOZSVKAKSA-N
• XLogP: 21.97
• TPSA: 285.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2646.99
LogP ≤ 5	21.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-4-fluorobenzonitrile;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-4-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-phenylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium?

The IUPAC name of 2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-4-fluorobenzonitrile;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-4-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-phenylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium (CID 159734983) is 2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-4-fluorobenzonitrile;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-4-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-phenylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium.

What is the SMILES notation for 2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-4-fluorobenzonitrile;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-4-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-phenylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium?

The canonical SMILES for 2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-4-fluorobenzonitrile;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-4-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-phenylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium is Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cc(F)ccc3C#N)CC2)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cc(F)ccc3C#N)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ccccc3N=[N+]=N)CC2)cc(C(=O)N2CCN(c3ccccc3)C[C@@H]2C)n1C.Cc1cc(N2CCN(C(=O)c3cc(CN4CCN(c5ccccc5Cl)CC4)c(C)n3C)CC2)ccc1F.Cc1cc(N2CCN(C(=O)c3cc(CN4CCN(c5ncccc5Cl)CC4)c(C)n3C)CC2)ccc1F.

What is the InChIKey of 2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-4-fluorobenzonitrile;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-4-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-phenylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium?

The InChIKey is NBSJGIPIGQPDAW-WOZSVKAKSA-N. The full InChI is InChI=1S/C30H34ClFN6O.C29H32ClFN6O.C29H35ClFN5O.C29H37N8O.C28H34ClFN6O/c1-21-19-37(28-17-25(32)9-8-23(28)18-33)14-15-38(21)30(39)29-16-24(22(2)34(29)3)20-35-10-12-36(13-11-35)27-7-5-4-6-26(27)31;1-21-23(20-34-9-11-35(12-10-34)26-6-4-3-5-25(26)30)17-28(33(21)2)29(38)37-15-13-36(14-16-37)27-18-24(31)8-7-22(27)19-32;1-21-18-24(8-9-26(21)31)34-14-16-36(17-15-34)29(37)28-19-23(22(2)32(28)3)20-33-10-12-35(13-11-33)27-7-5-4-6-25(27)30;1-22-20-36(25-9-5-4-6-10-25)17-18-37(22)29(38)28-19-24(23(2)33(28)3)21-34-13-15-35(16-14-34)27-12-8-7-11-26(27)31-32-30;1-20-17-23(6-7-25(20)30)34-13-15-36(16-14-34)28(37)26-18-22(21(2)32(26)3)19-33-9-11-35(12-10-33)27-24(29)5-4-8-31-27/h4-9,16-17,21H,10-15,19-20H2,1-3H3;3-8,17-18H,9-16,20H2,1-2H3;4-9,18-19H,10-17,20H2,1-3H3;4-12,19,22,30H,13-18,20-21H2,1-3H3;4-8,17-18H,9-16,19H2,1-3H3/q;;;+1;/t21-;;;22-;/m0..0./s1.

What are the key properties of 2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-4-fluorobenzonitrile;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-4-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-phenylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium?

2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-4-fluorobenzonitrile;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-4-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-phenylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium has a molecular weight of 2646.99 g/mol, XLogP of 21.97, 26 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-4-fluorobenzonitrile;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-4-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-[(2S)-2-methyl-4-phenylpiperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium is sourced from PubChem (CID 159734983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).