C111H125Br3F3IN30O11 — CID 157300091
1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(4-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[(2-iodophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 157300091) has the molecular formula C111H125Br3F3IN30O11 and a molecular weight of 2479.03 g/mol. Its IUPAC name is 1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(4-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[(2-iodophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide.
| Compound Name | 1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(4-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[(2-iodophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide |
|---|---|
| PubChem CID | 157300091 |
| Molecular Formula | C111H125Br3F3IN30O11 |
| Molecular Weight | 2479.03 g/mol |
| Exact Mass | 2474.67 |
| IUPAC Name | 1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(4-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[(2-iodophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide |
| SMILES | [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(Br)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(Br)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2Br)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2I)CC1 |
| InChI | InChI=1S/C23H25F3N6O3.3C22H25BrN6O2.C22H25IN6O2/c1-28-14-22(32-13-18(19(27)33)20(30-32)29-21(34)16-4-5-16)8-10-31(11-9-22)12-15-2-6-17(7-3-15)35-23(24,25)26;1-25-14-22(8-10-28(11-9-22)12-15-2-6-17(23)7-3-15)29-13-18(19(24)30)20(27-29)26-21(31)16-4-5-16;1-25-14-22(7-9-28(10-8-22)12-15-3-2-4-17(23)11-15)29-13-18(19(24)30)20(27-29)26-21(31)16-5-6-16;2*1-25-14-22(8-10-28(11-9-22)12-16-4-2-3-5-18(16)23)29-13-17(19(24)30)20(27-29)26-21(31)15-6-7-15/h2-3,6-7,13,16H,4-5,8-12,14H2,(H2,27,33)(H,29,30,34);2-3,6-7,13,16H,4-5,8-12,14H2,(H2,24,30)(H,26,27,31);2-4,11,13,16H,5-10,12,14H2,(H2,24,30)(H,26,27,31);2*2-5,13,15H,6-12,14H2,(H2,24,30)(H,26,27,31) |
| InChIKey | BBUIECNETZRWSS-UHFFFAOYSA-N |
| XLogP | 15.00 |
| TPSA | 497.28 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 159 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2479.03 |
| LogP ≤ 5 | 15.00 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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