[4-(3-chlorophenyl)piperazin-1-yl]-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]methanone;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile

C145H167Cl6F2N31O5 — CID 161047822

About [4-(3-chlorophenyl)piperazin-1-yl]-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]methanone;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile

[4-(3-chlorophenyl)piperazin-1-yl]-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]methanone;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile (PubChem CID 161047822) has the molecular formula C145H167Cl6F2N31O5 and a molecular weight of 2674.86 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]methanone;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: [4-(3-chlorophenyl)piperazin-1-yl]-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]methanone;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile
• PubChem CID: 161047822
• Molecular Formula: C145H167Cl6F2N31O5
• Molecular Weight: 2674.86 g/mol
• Exact Mass: 2670.19
• IUPAC Name: [4-(3-chlorophenyl)piperazin-1-yl]-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]methanone;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile
• SMILES: C[C@H]1CN(c2cccc(F)c2C#N)CCN1C(=O)c1cc(CN2CCN(c3ccccc3Cl)CC2)cn1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3C#N)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccccc3C#N)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(C#N)c3)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1C
• InChI: InChI=1S/C30H34ClFN6O.C30H35ClN6O.C29H32ClFN6O.C29H34ClN7O.C27H32Cl2N6O/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;1-22-20-36(27-10-6-4-8-24(27)19-32)16-17-37(22)30(38)29-18-25(23(2)33(29)3)21-34-12-14-35(15-13-34)28-11-7-5-9-26(28)31;1-21-18-36(26-9-5-7-25(31)23(26)17-32)14-15-37(21)29(38)28-16-22(19-33(28)2)20-34-10-12-35(13-11-34)27-8-4-3-6-24(27)30;1-21-19-36(25-7-4-6-23(16-25)18-31)14-15-37(21)29(38)27-17-24(22(2)33(27)3)20-34-10-12-35(13-11-34)28-26(30)8-5-9-32-28;1-20-21(19-32-9-11-34(12-10-32)26-24(29)7-4-8-30-26)17-25(31(20)2)27(36)35-15-13-33(14-16-35)23-6-3-5-22(28)18-23/h4-10,17,21H,11-16,19-20H2,1-3H3;4-11,18,22H,12-17,20-21H2,1-3H3;3-9,16,19,21H,10-15,18,20H2,1-2H3;4-9,16-17,21H,10-15,19-20H2,1-3H3;3-8,17-18H,9-16,19H2,1-2H3/t21-;22-;2*21-;/m0000./s1
• InChIKey: UBSPOPCKQUACON-XQJSZIFISA-N
• XLogP: 21.81
• TPSA: 295.74 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2674.86
LogP ≤ 5	21.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]methanone;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile?

The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]methanone;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile (CID 161047822) is [4-(3-chlorophenyl)piperazin-1-yl]-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]methanone;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile.

What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]methanone;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile?

The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]methanone;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile is C[C@H]1CN(c2cccc(F)c2C#N)CCN1C(=O)c1cc(CN2CCN(c3ccccc3Cl)CC2)cn1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3C#N)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccccc3C#N)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(C#N)c3)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1C.

What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]methanone;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile?

The InChIKey is UBSPOPCKQUACON-XQJSZIFISA-N. The full InChI is InChI=1S/C30H34ClFN6O.C30H35ClN6O.C29H32ClFN6O.C29H34ClN7O.C27H32Cl2N6O/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;1-22-20-36(27-10-6-4-8-24(27)19-32)16-17-37(22)30(38)29-18-25(23(2)33(29)3)21-34-12-14-35(15-13-34)28-11-7-5-9-26(28)31;1-21-18-36(26-9-5-7-25(31)23(26)17-32)14-15-37(21)29(38)28-16-22(19-33(28)2)20-34-10-12-35(13-11-34)27-8-4-3-6-24(27)30;1-21-19-36(25-7-4-6-23(16-25)18-31)14-15-37(21)29(38)27-17-24(22(2)33(27)3)20-34-10-12-35(13-11-34)28-26(30)8-5-9-32-28;1-20-21(19-32-9-11-34(12-10-32)26-24(29)7-4-8-30-26)17-25(31(20)2)27(36)35-15-13-33(14-16-35)23-6-3-5-22(28)18-23/h4-10,17,21H,11-16,19-20H2,1-3H3;4-11,18,22H,12-17,20-21H2,1-3H3;3-9,16,19,21H,10-15,18,20H2,1-2H3;4-9,16-17,21H,10-15,19-20H2,1-3H3;3-8,17-18H,9-16,19H2,1-2H3/t21-;22-;2*21-;/m0000./s1.

What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]methanone;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile?

[4-(3-chlorophenyl)piperazin-1-yl]-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]methanone;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile has a molecular weight of 2674.86 g/mol, XLogP of 21.81, 25 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-chlorophenyl)piperazin-1-yl]-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]methanone;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;2-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile;3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 161047822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).