[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,5-difluorophenyl)piperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium
C170H202Cl5F8N34O6+ — CID 157078185
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,5-difluorophenyl)piperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium
SMILESC[C@H]1CN(c2cc(F)cc(F)c2)CCN1C(=O)c1cc(CN2CCN(c3ccccc3Cl)CC2)cn1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cc(F)cc(F)c3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cc(F)cc(F)c3)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccc(F)cc3)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ccccc3N=[N+]=N)CC2)cc(C(=O)N2CCN(c3ccccc3)CC2)n1C.Cc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3ccc(F)cc3)C[C@@H]2C)n1C
InChIInChI=1S/C29H34ClF2N5O.C29H35ClFN5O.2C28H32ClF2N5O.C28H34ClFN6O.C28H35N8O/c1-20-18-36(25-16-23(31)15-24(32)17-25)12-13-37(20)29(38)28-14-22(21(2)33(28)3)19-34-8-10-35(11-9-34)27-7-5-4-6-26(27)30;1-21-19-35(25-10-8-24(31)9-11-25)16-17-36(21)29(37)28-18-23(22(2)32(28)3)20-33-12-14-34(15-13-33)27-7-5-4-6-26(27)30;1-20-21(19-33-7-9-35(10-8-33)26-6-4-3-5-25(26)29)15-27(32(20)2)28(37)36-13-11-34(12-14-36)24-17-22(30)16-23(31)18-24;1-20-17-35(24-15-22(30)14-23(31)16-24)11-12-36(20)28(37)27-13-21(18-32(27)2)19-33-7-9-34(10-8-33)26-6-4-3-5-25(26)29;1-20-18-35(24-8-6-23(30)7-9-24)15-16-36(20)28(37)26-17-22(21(2)32(26)3)19-33-11-13-34(14-12-33)27-25(29)5-4-10-31-27;1-22-23(21-33-12-14-35(15-13-33)26-11-7-6-10-25(26)30-31-29)20-27(32(22)2)28(37)36-18-16-34(17-19-36)24-8-4-3-5-9-24/h4-7,14-17,20H,8-13,18-19H2,1-3H3;4-11,18,21H,12-17,19-20H2,1-3H3;3-6,15-18H,7-14,19H2,1-2H3;3-6,13-16,18,20H,7-12,17,19H2,1-2H3;4-10,17,20H,11-16,18-19H2,1-3H3;3-11,20,29H,12-19,21H2,1-2H3/q;;;;;+1/t20-;21-;;2*20-;/m00.00./s1
InChIKeyADFLBQMDABHBIF-XYGNPPOASA-N
MW3146.97 g/mol
LogP26.91
Rot. Bonds31
About [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,5-difluorophenyl)piperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,5-difluorophenyl)piperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium (PubChem CID 157078185) has the molecular formula C170H202Cl5F8N34O6+ and a molecular weight of 3146.97 g/mol. Its IUPAC name is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,5-difluorophenyl)piperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium.
Molecular Properties
| Compound Name | [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,5-difluorophenyl)piperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium |
|---|---|
| PubChem CID | 157078185 |
| Molecular Formula | C170H202Cl5F8N34O6+ |
| Molecular Weight | 3146.97 g/mol |
| Exact Mass | 3142.49 |
| IUPAC Name | [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,5-difluorophenyl)piperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium |
| SMILES | C[C@H]1CN(c2cc(F)cc(F)c2)CCN1C(=O)c1cc(CN2CCN(c3ccccc3Cl)CC2)cn1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cc(F)cc(F)c3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cc(F)cc(F)c3)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccc(F)cc3)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ccccc3N=[N+]=N)CC2)cc(C(=O)N2CCN(c3ccccc3)CC2)n1C.Cc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3ccc(F)cc3)C[C@@H]2C)n1C |
| InChI | InChI=1S/C29H34ClF2N5O.C29H35ClFN5O.2C28H32ClF2N5O.C28H34ClFN6O.C28H35N8O/c1-20-18-36(25-16-23(31)15-24(32)17-25)12-13-37(20)29(38)28-14-22(21(2)33(28)3)19-34-8-10-35(11-9-34)27-7-5-4-6-26(27)30;1-21-19-35(25-10-8-24(31)9-11-25)16-17-36(21)29(37)28-18-23(22(2)32(28)3)20-33-12-14-34(15-13-33)27-7-5-4-6-26(27)30;1-20-21(19-33-7-9-35(10-8-33)26-6-4-3-5-25(26)29)15-27(32(20)2)28(37)36-13-11-34(12-14-36)24-17-22(30)16-23(31)18-24;1-20-17-35(24-15-22(30)14-23(31)16-24)11-12-36(20)28(37)27-13-21(18-32(27)2)19-33-7-9-34(10-8-33)26-6-4-3-5-25(26)29;1-20-18-35(24-8-6-23(30)7-9-24)15-16-36(20)28(37)26-17-22(21(2)32(26)3)19-33-11-13-34(14-12-33)27-25(29)5-4-10-31-27;1-22-23(21-33-12-14-35(15-13-33)26-11-7-6-10-25(26)30-31-29)20-27(32(22)2)28(37)36-18-16-34(17-19-36)24-8-4-3-5-9-24/h4-7,14-17,20H,8-13,18-19H2,1-3H3;4-11,18,21H,12-17,19-20H2,1-3H3;3-6,15-18H,7-14,19H2,1-2H3;3-6,13-16,18,20H,7-12,17,19H2,1-2H3;4-10,17,20H,11-16,18-19H2,1-3H3;3-11,20,29H,12-19,21H2,1-2H3/q;;;;;+1/t20-;21-;;2*20-;/m00.00./s1 |
| InChIKey | ADFLBQMDABHBIF-XYGNPPOASA-N |
| XLogP | 26.91 |
| TPSA | 272.96 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 223 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3146.97 |
| LogP ≤ 5 | 26.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 33 |
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 [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,5-difluorophenyl)piperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium?
The IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,5-difluorophenyl)piperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium (CID 157078185) is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,5-difluorophenyl)piperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium.
What is the SMILES notation for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,5-difluorophenyl)piperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium?
The canonical SMILES for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,5-difluorophenyl)piperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium is C[C@H]1CN(c2cc(F)cc(F)c2)CCN1C(=O)c1cc(CN2CCN(c3ccccc3Cl)CC2)cn1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cc(F)cc(F)c3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cc(F)cc(F)c3)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3ccc(F)cc3)C[C@@H]2C)n1C.Cc1c(CN2CCN(c3ccccc3N=[N+]=N)CC2)cc(C(=O)N2CCN(c3ccccc3)CC2)n1C.Cc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3ccc(F)cc3)C[C@@H]2C)n1C.
What is the InChIKey of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,5-difluorophenyl)piperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium?
The InChIKey is ADFLBQMDABHBIF-XYGNPPOASA-N. The full InChI is InChI=1S/C29H34ClF2N5O.C29H35ClFN5O.2C28H32ClF2N5O.C28H34ClFN6O.C28H35N8O/c1-20-18-36(25-16-23(31)15-24(32)17-25)12-13-37(20)29(38)28-14-22(21(2)33(28)3)19-34-8-10-35(11-9-34)27-7-5-4-6-26(27)30;1-21-19-35(25-10-8-24(31)9-11-25)16-17-36(21)29(37)28-18-23(22(2)32(28)3)20-33-12-14-34(15-13-33)27-7-5-4-6-26(27)30;1-20-21(19-33-7-9-35(10-8-33)26-6-4-3-5-25(26)29)15-27(32(20)2)28(37)36-13-11-34(12-14-36)24-17-22(30)16-23(31)18-24;1-20-17-35(24-15-22(30)14-23(31)16-24)11-12-36(20)28(37)27-13-21(18-32(27)2)19-33-7-9-34(10-8-33)26-6-4-3-5-25(26)29;1-20-18-35(24-8-6-23(30)7-9-24)15-16-36(20)28(37)26-17-22(21(2)32(26)3)19-33-11-13-34(14-12-33)27-25(29)5-4-10-31-27;1-22-23(21-33-12-14-35(15-13-33)26-11-7-6-10-25(26)30-31-29)20-27(32(22)2)28(37)36-18-16-34(17-19-36)24-8-4-3-5-9-24/h4-7,14-17,20H,8-13,18-19H2,1-3H3;4-11,18,21H,12-17,19-20H2,1-3H3;3-6,15-18H,7-14,19H2,1-2H3;3-6,13-16,18,20H,7-12,17,19H2,1-2H3;4-10,17,20H,11-16,18-19H2,1-3H3;3-11,20,29H,12-19,21H2,1-2H3/q;;;;;+1/t20-;21-;;2*20-;/m00.00./s1.
What are the key properties of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,5-difluorophenyl)piperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium?
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,5-difluorophenyl)piperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium has a molecular weight of 3146.97 g/mol, XLogP of 26.91, 31 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3,5-difluorophenyl)piperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]methanone;[2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]imino-iminoazanium is sourced from PubChem (CID 157078185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157078185 — identifiers, structure, computed properties (public domain)
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