2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;bis(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-(4-piperazin-1-ylphenyl)-1H-imidazole-5-carboxamide);2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide
C137H150F7N35O5 — CID 167623465
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;bis(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-(4-piperazin-1-ylphenyl)-1H-imidazole-5-carboxamide);2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide
SMILESCC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)[nH]1.CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCNCC3)cc2)[nH]1.CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCNCC3)cc2)[nH]1.CC1CN(c2ccc(NC(=O)c3cnc(-c4c(-c5ccc(F)cc5)ncn4C(C)C)[nH]3)cc2)CC(C)N1C.CN1C2CCC1CN(c1ccc(NC(=O)c3cnc(-c4c(-c5ccc(F)cc5)ncn4CC(C)(F)F)[nH]3)cc1)C2
InChIInChI=1S/C29H30F3N7O.C29H34FN7O.C27H30FN7O.2C26H28FN7O/c1-29(31,32)16-39-17-34-25(18-3-5-19(30)6-4-18)26(39)27-33-13-24(36-27)28(40)35-20-7-9-21(10-8-20)38-14-22-11-12-23(15-38)37(22)2;1-18(2)37-17-32-26(21-6-8-22(30)9-7-21)27(37)28-31-14-25(34-28)29(38)33-23-10-12-24(13-11-23)36-15-19(3)35(5)20(4)16-36;1-18(2)35-17-30-24(19-4-6-20(28)7-5-19)25(35)26-29-16-23(32-26)27(36)31-21-8-10-22(11-9-21)34-14-12-33(3)13-15-34;2*1-17(2)34-16-30-23(18-3-5-19(27)6-4-18)24(34)25-29-15-22(32-25)26(35)31-20-7-9-21(10-8-20)33-13-11-28-12-14-33/h3-10,13,17,22-23H,11-12,14-16H2,1-2H3,(H,33,36)(H,35,40);6-14,17-20H,15-16H2,1-5H3,(H,31,34)(H,33,38);4-11,16-18H,12-15H2,1-3H3,(H,29,32)(H,31,36);2*3-10,15-17,28H,11-14H2,1-2H3,(H,29,32)(H,31,35)
InChIKeyMTMHVFBGXQYARJ-UHFFFAOYSA-N
MW2499.93 g/mol
LogP24.02
Rot. Bonds31
About 2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;bis(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-(4-piperazin-1-ylphenyl)-1H-imidazole-5-carboxamide);2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide
2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;bis(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-(4-piperazin-1-ylphenyl)-1H-imidazole-5-carboxamide);2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide (PubChem CID 167623465) has the molecular formula C137H150F7N35O5 and a molecular weight of 2499.93 g/mol. Its IUPAC name is 2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;bis(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-(4-piperazin-1-ylphenyl)-1H-imidazole-5-carboxamide);2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide.
Molecular Properties
| Compound Name | 2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;bis(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-(4-piperazin-1-ylphenyl)-1H-imidazole-5-carboxamide);2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide |
|---|---|
| PubChem CID | 167623465 |
| Molecular Formula | C137H150F7N35O5 |
| Molecular Weight | 2499.93 g/mol |
| Exact Mass | 2498.24 |
| IUPAC Name | 2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;bis(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-(4-piperazin-1-ylphenyl)-1H-imidazole-5-carboxamide);2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide |
| SMILES | CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)[nH]1.CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCNCC3)cc2)[nH]1.CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCNCC3)cc2)[nH]1.CC1CN(c2ccc(NC(=O)c3cnc(-c4c(-c5ccc(F)cc5)ncn4C(C)C)[nH]3)cc2)CC(C)N1C.CN1C2CCC1CN(c1ccc(NC(=O)c3cnc(-c4c(-c5ccc(F)cc5)ncn4CC(C)(F)F)[nH]3)cc1)C2 |
| InChI | InChI=1S/C29H30F3N7O.C29H34FN7O.C27H30FN7O.2C26H28FN7O/c1-29(31,32)16-39-17-34-25(18-3-5-19(30)6-4-18)26(39)27-33-13-24(36-27)28(40)35-20-7-9-21(10-8-20)38-14-22-11-12-23(15-38)37(22)2;1-18(2)37-17-32-26(21-6-8-22(30)9-7-21)27(37)28-31-14-25(34-28)29(38)33-23-10-12-24(13-11-23)36-15-19(3)35(5)20(4)16-36;1-18(2)35-17-30-24(19-4-6-20(28)7-5-19)25(35)26-29-16-23(32-26)27(36)31-21-8-10-22(11-9-21)34-14-12-33(3)13-15-34;2*1-17(2)34-16-30-23(18-3-5-19(27)6-4-18)24(34)25-29-15-22(32-25)26(35)31-20-7-9-21(10-8-20)33-13-11-28-12-14-33/h3-10,13,17,22-23H,11-12,14-16H2,1-2H3,(H,33,36)(H,35,40);6-14,17-20H,15-16H2,1-5H3,(H,31,34)(H,33,38);4-11,16-18H,12-15H2,1-3H3,(H,29,32)(H,31,36);2*3-10,15-17,28H,11-14H2,1-2H3,(H,29,32)(H,31,35) |
| InChIKey | MTMHVFBGXQYARJ-UHFFFAOYSA-N |
| XLogP | 24.02 |
| TPSA | 427.98 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 184 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2499.93 |
| LogP ≤ 5 | 24.02 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;bis(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-(4-piperazin-1-ylphenyl)-1H-imidazole-5-carboxamide);2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;bis(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-(4-piperazin-1-ylphenyl)-1H-imidazole-5-carboxamide);2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide (CID 167623465) is 2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;bis(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-(4-piperazin-1-ylphenyl)-1H-imidazole-5-carboxamide);2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;bis(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-(4-piperazin-1-ylphenyl)-1H-imidazole-5-carboxamide);2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;bis(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-(4-piperazin-1-ylphenyl)-1H-imidazole-5-carboxamide);2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide is CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)[nH]1.CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCNCC3)cc2)[nH]1.CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCNCC3)cc2)[nH]1.CC1CN(c2ccc(NC(=O)c3cnc(-c4c(-c5ccc(F)cc5)ncn4C(C)C)[nH]3)cc2)CC(C)N1C.CN1C2CCC1CN(c1ccc(NC(=O)c3cnc(-c4c(-c5ccc(F)cc5)ncn4CC(C)(F)F)[nH]3)cc1)C2.
What is the InChIKey of 2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;bis(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-(4-piperazin-1-ylphenyl)-1H-imidazole-5-carboxamide);2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
The InChIKey is MTMHVFBGXQYARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O.C29H34FN7O.C27H30FN7O.2C26H28FN7O/c1-29(31,32)16-39-17-34-25(18-3-5-19(30)6-4-18)26(39)27-33-13-24(36-27)28(40)35-20-7-9-21(10-8-20)38-14-22-11-12-23(15-38)37(22)2;1-18(2)37-17-32-26(21-6-8-22(30)9-7-21)27(37)28-31-14-25(34-28)29(38)33-23-10-12-24(13-11-23)36-15-19(3)35(5)20(4)16-36;1-18(2)35-17-30-24(19-4-6-20(28)7-5-19)25(35)26-29-16-23(32-26)27(36)31-21-8-10-22(11-9-21)34-14-12-33(3)13-15-34;2*1-17(2)34-16-30-23(18-3-5-19(27)6-4-18)24(34)25-29-15-22(32-25)26(35)31-20-7-9-21(10-8-20)33-13-11-28-12-14-33/h3-10,13,17,22-23H,11-12,14-16H2,1-2H3,(H,33,36)(H,35,40);6-14,17-20H,15-16H2,1-5H3,(H,31,34)(H,33,38);4-11,16-18H,12-15H2,1-3H3,(H,29,32)(H,31,36);2*3-10,15-17,28H,11-14H2,1-2H3,(H,29,32)(H,31,35).
What are the key properties of 2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;bis(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-(4-piperazin-1-ylphenyl)-1H-imidazole-5-carboxamide);2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;bis(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-(4-piperazin-1-ylphenyl)-1H-imidazole-5-carboxamide);2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 2499.93 g/mol, XLogP of 24.02, 31 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide;2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;bis(2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-(4-piperazin-1-ylphenyl)-1H-imidazole-5-carboxamide);2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 167623465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 167623465 — identifiers, structure, computed properties (public domain)
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