[4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[(1S)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-methylphenyl)-1,4-diazepan-1-yl]methanone;2-[4-[[1,2-dimethyl-5-[4-(3-methylbenzimidazol-5-yl)piperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[4-(3-ethynylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile

C₁₅₃H₁₈₄Cl₃F₂N₂₉O₅ — CID 158828380

About [4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[(1S)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-methylphenyl)-1,4-diazepan-1-yl]methanone;2-[4-[[1,2-dimethyl-5-[4-(3-methylbenzimidazol-5-yl)piperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[4-(3-ethynylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile

[4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[(1S)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-methylphenyl)-1,4-diazepan-1-yl]methanone;2-[4-[[1,2-dimethyl-5-[4-(3-methylbenzimidazol-5-yl)piperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[4-(3-ethynylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 158828380) has the molecular formula C₁₅₃H₁₈₄Cl₃F₂N₂₉O₅ and a molecular weight of 2653.71 g/mol. Its IUPAC name is [4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[(1S)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-methylphenyl)-1,4-diazepan-1-yl]methanone;2-[4-[[1,2-dimethyl-5-[4-(3-methylbenzimidazol-5-yl)piperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[4-(3-ethynylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: [4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[(1S)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-methylphenyl)-1,4-diazepan-1-yl]methanone;2-[4-[[1,2-dimethyl-5-[4-(3-methylbenzimidazol-5-yl)piperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[4-(3-ethynylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile
• PubChem CID: 158828380
• Molecular Formula: C₁₅₃H₁₈₄Cl₃F₂N₂₉O₅
• Molecular Weight: 2653.71 g/mol
• Exact Mass: 2650.41
• IUPAC Name: [4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[(1S)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-methylphenyl)-1,4-diazepan-1-yl]methanone;2-[4-[[1,2-dimethyl-5-[4-(3-methylbenzimidazol-5-yl)piperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[4-(3-ethynylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile
• SMILES: C#Cc1cccc(N2CCCN(C(=O)c3cc(CN4CCN(c5ccccc5C#N)CC4)c(C)n3C)CC2)c1.Cc1c(CN2CCCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccc(F)cc3)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3ccc4ncn(C)c4c3)CC2)n1C.Cc1c([C@H](C)N2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccc(F)cc3)C[C@@H]2C)n1C.Cc1ccc(N2CCCN(C(=O)c3cc(CN4CCN(c5ccccc5Cl)CC4)c(C)n3C)CC2)cc1
• InChI: InChI=1S/C32H36N6O.C31H36N8O.2C30H37ClFN5O.C30H38ClN5O/c1-4-26-9-7-11-29(21-26)36-13-8-14-38(20-19-36)32(39)31-22-28(25(2)34(31)3)24-35-15-17-37(18-16-35)30-12-6-5-10-27(30)23-33;1-23-25(21-36-10-12-38(13-11-36)28-7-5-4-6-24(28)20-32)18-30(35(23)3)31(40)39-16-14-37(15-17-39)26-8-9-27-29(19-26)34(2)22-33-27;1-21-20-36(25-11-9-24(32)10-12-25)17-18-37(21)30(38)29-19-26(22(2)33(29)4)23(3)34-13-15-35(16-14-34)28-8-6-5-7-27(28)31;1-22-20-36(26-11-9-25(32)10-12-26)17-18-37(22)30(38)29-19-24(23(2)33(29)3)21-34-13-6-14-35(16-15-34)28-8-5-4-7-27(28)31;1-23-9-11-26(12-10-23)34-13-6-14-36(20-19-34)30(37)29-21-25(24(2)32(29)3)22-33-15-17-35(18-16-33)28-8-5-4-7-27(28)31/h1,5-7,9-12,21-22H,8,13-20,24H2,2-3H3;4-9,18-19,22H,10-17,21H2,1-3H3;5-12,19,21,23H,13-18,20H2,1-4H3;4-5,7-12,19,22H,6,13-18,20-21H2,1-3H3;4-5,7-12,21H,6,13-20,22H2,1-3H3/t;;21-,23-;22-;/m..00./s1
• InChIKey: IWSULCZTCHXKNF-RCLROZJPSA-N
• XLogP: 22.76
• TPSA: 240.20 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2653.71
LogP ≤ 5	22.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[(1S)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-methylphenyl)-1,4-diazepan-1-yl]methanone;2-[4-[[1,2-dimethyl-5-[4-(3-methylbenzimidazol-5-yl)piperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[4-(3-ethynylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?

The IUPAC name of [4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[(1S)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-methylphenyl)-1,4-diazepan-1-yl]methanone;2-[4-[[1,2-dimethyl-5-[4-(3-methylbenzimidazol-5-yl)piperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[4-(3-ethynylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile (CID 158828380) is [4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[(1S)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-methylphenyl)-1,4-diazepan-1-yl]methanone;2-[4-[[1,2-dimethyl-5-[4-(3-methylbenzimidazol-5-yl)piperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[4-(3-ethynylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for [4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[(1S)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-methylphenyl)-1,4-diazepan-1-yl]methanone;2-[4-[[1,2-dimethyl-5-[4-(3-methylbenzimidazol-5-yl)piperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[4-(3-ethynylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?

The canonical SMILES for [4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[(1S)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-methylphenyl)-1,4-diazepan-1-yl]methanone;2-[4-[[1,2-dimethyl-5-[4-(3-methylbenzimidazol-5-yl)piperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[4-(3-ethynylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile is C#Cc1cccc(N2CCCN(C(=O)c3cc(CN4CCN(c5ccccc5C#N)CC4)c(C)n3C)CC2)c1.Cc1c(CN2CCCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccc(F)cc3)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3ccc4ncn(C)c4c3)CC2)n1C.Cc1c([C@H](C)N2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccc(F)cc3)C[C@@H]2C)n1C.Cc1ccc(N2CCCN(C(=O)c3cc(CN4CCN(c5ccccc5Cl)CC4)c(C)n3C)CC2)cc1.

What is the InChIKey of [4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[(1S)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-methylphenyl)-1,4-diazepan-1-yl]methanone;2-[4-[[1,2-dimethyl-5-[4-(3-methylbenzimidazol-5-yl)piperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[4-(3-ethynylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?

The InChIKey is IWSULCZTCHXKNF-RCLROZJPSA-N. The full InChI is InChI=1S/C32H36N6O.C31H36N8O.2C30H37ClFN5O.C30H38ClN5O/c1-4-26-9-7-11-29(21-26)36-13-8-14-38(20-19-36)32(39)31-22-28(25(2)34(31)3)24-35-15-17-37(18-16-35)30-12-6-5-10-27(30)23-33;1-23-25(21-36-10-12-38(13-11-36)28-7-5-4-6-24(28)20-32)18-30(35(23)3)31(40)39-16-14-37(15-17-39)26-8-9-27-29(19-26)34(2)22-33-27;1-21-20-36(25-11-9-24(32)10-12-25)17-18-37(21)30(38)29-19-26(22(2)33(29)4)23(3)34-13-15-35(16-14-34)28-8-6-5-7-27(28)31;1-22-20-36(26-11-9-25(32)10-12-26)17-18-37(22)30(38)29-19-24(23(2)33(29)3)21-34-13-6-14-35(16-15-34)28-8-5-4-7-27(28)31;1-23-9-11-26(12-10-23)34-13-6-14-36(20-19-34)30(37)29-21-25(24(2)32(29)3)22-33-15-17-35(18-16-33)28-8-5-4-7-27(28)31/h1,5-7,9-12,21-22H,8,13-20,24H2,2-3H3;4-9,18-19,22H,10-17,21H2,1-3H3;5-12,19,21,23H,13-18,20H2,1-4H3;4-5,7-12,19,22H,6,13-18,20-21H2,1-3H3;4-5,7-12,21H,6,13-20,22H2,1-3H3/t;;21-,23-;22-;/m..00./s1.

What are the key properties of [4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[(1S)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-methylphenyl)-1,4-diazepan-1-yl]methanone;2-[4-[[1,2-dimethyl-5-[4-(3-methylbenzimidazol-5-yl)piperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[4-(3-ethynylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?

[4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[(1S)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-methylphenyl)-1,4-diazepan-1-yl]methanone;2-[4-[[1,2-dimethyl-5-[4-(3-methylbenzimidazol-5-yl)piperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[4-(3-ethynylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 2653.71 g/mol, XLogP of 22.76, 25 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(2-chlorophenyl)-1,4-diazepan-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[(1S)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(4-methylphenyl)-1,4-diazepan-1-yl]methanone;2-[4-[[1,2-dimethyl-5-[4-(3-methylbenzimidazol-5-yl)piperazine-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[5-[4-(3-ethynylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 158828380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158828380 — identifiers, structure, computed properties (public domain)

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