N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;6-cyano-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-pyrimidin-5-ylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(1,2,4-triazol-4-yl)benzamide
C106H138FN25O10S4 — CID 158895351
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;6-cyano-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-pyrimidin-5-ylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(1,2,4-triazol-4-yl)benzamide
SMILESCONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(-c3cncnc3)nc2C)CC1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(-n3cnnc3)cc2C)CC1.Cc1cc(C#N)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC#N)CC1.Cc1cc(F)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC#N)CC1
InChIInChI=1S/C28H37N7O3S.C27H37N7O3S.C26H32N6O2S.C25H32FN5O2S/c1-19-13-25(23-14-29-18-30-15-23)32-21(3)26(19)27(36)31-9-5-20(2)34-10-6-24(7-11-34)35(28(37)33-38-4)16-22-8-12-39-17-22;1-19-13-24(33-17-29-30-18-33)14-20(2)25(19)26(35)28-9-5-21(3)32-10-6-23(7-11-32)34(27(36)31-37-4)15-22-8-12-38-16-22;1-18-14-22(15-28)30-20(3)25(18)26(34)29-10-5-19(2)31-11-6-23(7-12-31)32(24(33)4-9-27)16-21-8-13-35-17-21;1-17-14-22(26)29-19(3)24(17)25(33)28-10-5-18(2)30-11-6-21(7-12-30)31(23(32)4-9-27)15-20-8-13-34-16-20/h8,12-15,17-18,20,24H,5-7,9-11,16H2,1-4H3,(H,31,36)(H,33,37);8,12-14,16-18,21,23H,5-7,9-11,15H2,1-4H3,(H,28,35)(H,31,36);8,13-14,17,19,23H,4-7,10-12,16H2,1-3H3,(H,29,34);8,13-14,16,18,21H,4-7,10-12,15H2,1-3H3,(H,28,33)/t20-;21-;19-;18-/m1111/s1
InChIKeyJETMLFLORTYPNU-NIJLMTCMSA-N
MW2069.70 g/mol
LogP15.02
Rot. Bonds38
About N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;6-cyano-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-pyrimidin-5-ylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(1,2,4-triazol-4-yl)benzamide
N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;6-cyano-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-pyrimidin-5-ylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 158895351) has the molecular formula C106H138FN25O10S4 and a molecular weight of 2069.70 g/mol. Its IUPAC name is N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;6-cyano-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-pyrimidin-5-ylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(1,2,4-triazol-4-yl)benzamide.
Molecular Properties
| Compound Name | N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;6-cyano-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-pyrimidin-5-ylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(1,2,4-triazol-4-yl)benzamide |
|---|---|
| PubChem CID | 158895351 |
| Molecular Formula | C106H138FN25O10S4 |
| Molecular Weight | 2069.70 g/mol |
| Exact Mass | 2067.99 |
| IUPAC Name | N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;6-cyano-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-pyrimidin-5-ylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(1,2,4-triazol-4-yl)benzamide |
| SMILES | CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(-c3cncnc3)nc2C)CC1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(-n3cnnc3)cc2C)CC1.Cc1cc(C#N)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC#N)CC1.Cc1cc(F)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC#N)CC1 |
| InChI | InChI=1S/C28H37N7O3S.C27H37N7O3S.C26H32N6O2S.C25H32FN5O2S/c1-19-13-25(23-14-29-18-30-15-23)32-21(3)26(19)27(36)31-9-5-20(2)34-10-6-24(7-11-34)35(28(37)33-38-4)16-22-8-12-39-17-22;1-19-13-24(33-17-29-30-18-33)14-20(2)25(19)26(35)28-9-5-21(3)32-10-6-23(7-11-32)34(27(36)31-37-4)15-22-8-12-38-16-22;1-18-14-22(15-28)30-20(3)25(18)26(34)29-10-5-19(2)31-11-6-23(7-12-31)32(24(33)4-9-27)16-21-8-13-35-17-21;1-17-14-22(26)29-19(3)24(17)25(33)28-10-5-18(2)30-11-6-21(7-12-30)31(23(32)4-9-27)15-20-8-13-34-16-20/h8,12-15,17-18,20,24H,5-7,9-11,16H2,1-4H3,(H,31,36)(H,33,37);8,12-14,16-18,21,23H,5-7,9-11,15H2,1-4H3,(H,28,35)(H,31,36);8,13-14,17,19,23H,4-7,10-12,16H2,1-3H3,(H,29,34);8,13-14,16,18,21H,4-7,10-12,15H2,1-3H3,(H,28,33)/t20-;21-;19-;18-/m1111/s1 |
| InChIKey | JETMLFLORTYPNU-NIJLMTCMSA-N |
| XLogP | 15.02 |
| TPSA | 419.65 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 146 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2069.70 |
| LogP ≤ 5 | 15.02 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 29 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;6-cyano-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-pyrimidin-5-ylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;6-cyano-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-pyrimidin-5-ylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(1,2,4-triazol-4-yl)benzamide (CID 158895351) is N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;6-cyano-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-pyrimidin-5-ylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;6-cyano-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-pyrimidin-5-ylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;6-cyano-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-pyrimidin-5-ylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(1,2,4-triazol-4-yl)benzamide is CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(-c3cncnc3)nc2C)CC1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(-n3cnnc3)cc2C)CC1.Cc1cc(C#N)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC#N)CC1.Cc1cc(F)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC#N)CC1.
What is the InChIKey of N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;6-cyano-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-pyrimidin-5-ylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is JETMLFLORTYPNU-NIJLMTCMSA-N. The full InChI is InChI=1S/C28H37N7O3S.C27H37N7O3S.C26H32N6O2S.C25H32FN5O2S/c1-19-13-25(23-14-29-18-30-15-23)32-21(3)26(19)27(36)31-9-5-20(2)34-10-6-24(7-11-34)35(28(37)33-38-4)16-22-8-12-39-17-22;1-19-13-24(33-17-29-30-18-33)14-20(2)25(19)26(35)28-9-5-21(3)32-10-6-23(7-11-32)34(27(36)31-37-4)15-22-8-12-38-16-22;1-18-14-22(15-28)30-20(3)25(18)26(34)29-10-5-19(2)31-11-6-23(7-12-31)32(24(33)4-9-27)16-21-8-13-35-17-21;1-17-14-22(26)29-19(3)24(17)25(33)28-10-5-18(2)30-11-6-21(7-12-30)31(23(32)4-9-27)15-20-8-13-34-16-20/h8,12-15,17-18,20,24H,5-7,9-11,16H2,1-4H3,(H,31,36)(H,33,37);8,12-14,16-18,21,23H,5-7,9-11,15H2,1-4H3,(H,28,35)(H,31,36);8,13-14,17,19,23H,4-7,10-12,16H2,1-3H3,(H,29,34);8,13-14,16,18,21H,4-7,10-12,15H2,1-3H3,(H,28,33)/t20-;21-;19-;18-/m1111/s1.
What are the key properties of N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;6-cyano-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-pyrimidin-5-ylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(1,2,4-triazol-4-yl)benzamide?
N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;6-cyano-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-pyrimidin-5-ylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 2069.70 g/mol, XLogP of 15.02, 38 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;6-cyano-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-pyrimidin-5-ylpyridine-3-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 158895351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158895351 — identifiers, structure, computed properties (public domain)
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