Tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[[7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]ethyl]piperidine-1-carboxylate;7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-N-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;pyridine-3-carbaldehyde
C110H124F12N22O10 — CID 159996457
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[[7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]ethyl]piperidine-1-carboxylate;7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-N-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;pyridine-3-carbaldehyde
SMILESCC(C)(C)OC(=O)N1CCC(CCN)CC1.Cc1c(C(=O)NCCC2CCN(C(=O)OC(C)(C)C)CC2)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.Cc1c(C(=O)NCCC2CCN(Cc3cccnc3)CC2)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.Cc1c(C(=O)NCCC2CCNCC2)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.Cc1c(C(=O)O)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.O=Cc1cccnc1
InChIInChI=1S/C28H29F3N6O.C27H32F3N5O3.C22H24F3N5O.C15H10F3N3O2.C12H24N2O2.C6H5NO/c1-19-24(17-34-26-15-25(35-37(19)26)22-5-2-6-23(14-22)28(29,30)31)27(38)33-11-7-20-8-12-36(13-9-20)18-21-4-3-10-32-16-21;1-17-21(24(36)31-11-8-18-9-12-34(13-10-18)25(37)38-26(2,3)4)16-32-23-15-22(33-35(17)23)19-6-5-7-20(14-19)27(28,29)30;1-14-18(21(31)27-10-7-15-5-8-26-9-6-15)13-28-20-12-19(29-30(14)20)16-3-2-4-17(11-16)22(23,24)25;1-8-11(14(22)23)7-19-13-6-12(20-21(8)13)9-3-2-4-10(5-9)15(16,17)18;1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14;8-5-6-2-1-3-7-4-6/h2-6,10,14-17,20H,7-9,11-13,18H2,1H3,(H,33,38);5-7,14-16,18H,8-13H2,1-4H3,(H,31,36);2-4,11-13,15,26H,5-10H2,1H3,(H,27,31);2-7H,1H3,(H,22,23);10H,4-9,13H2,1-3H3;1-5H
InChIKeyOHPICIZWPIYBKH-UHFFFAOYSA-N
MW2142.32 g/mol
LogP20.78
Rot. Bonds22
About Tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[[7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]ethyl]piperidine-1-carboxylate;7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-N-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;pyridine-3-carbaldehyde
Tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[[7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]ethyl]piperidine-1-carboxylate;7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-N-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;pyridine-3-carbaldehyde (PubChem CID 159996457) has the molecular formula C110H124F12N22O10 and a molecular weight of 2142.32 g/mol. Its IUPAC name is tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[[7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]ethyl]piperidine-1-carboxylate;7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-N-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;pyridine-3-carbaldehyde.
Molecular Properties
| Compound Name | Tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[[7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]ethyl]piperidine-1-carboxylate;7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-N-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;pyridine-3-carbaldehyde |
|---|---|
| PubChem CID | 159996457 |
| Molecular Formula | C110H124F12N22O10 |
| Molecular Weight | 2142.32 g/mol |
| Exact Mass | 2140.97 |
| IUPAC Name | tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[[7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]ethyl]piperidine-1-carboxylate;7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-N-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;pyridine-3-carbaldehyde |
| SMILES | CC(C)(C)OC(=O)N1CCC(CCN)CC1.Cc1c(C(=O)NCCC2CCN(C(=O)OC(C)(C)C)CC2)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.Cc1c(C(=O)NCCC2CCN(Cc3cccnc3)CC2)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.Cc1c(C(=O)NCCC2CCNCC2)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.Cc1c(C(=O)O)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.O=Cc1cccnc1 |
| InChI | InChI=1S/C28H29F3N6O.C27H32F3N5O3.C22H24F3N5O.C15H10F3N3O2.C12H24N2O2.C6H5NO/c1-19-24(17-34-26-15-25(35-37(19)26)22-5-2-6-23(14-22)28(29,30)31)27(38)33-11-7-20-8-12-36(13-9-20)18-21-4-3-10-32-16-21;1-17-21(24(36)31-11-8-18-9-12-34(13-10-18)25(37)38-26(2,3)4)16-32-23-15-22(33-35(17)23)19-6-5-7-20(14-19)27(28,29)30;1-14-18(21(31)27-10-7-15-5-8-26-9-6-15)13-28-20-12-19(29-30(14)20)16-3-2-4-17(11-16)22(23,24)25;1-8-11(14(22)23)7-19-13-6-12(20-21(8)13)9-3-2-4-10(5-9)15(16,17)18;1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14;8-5-6-2-1-3-7-4-6/h2-6,10,14-17,20H,7-9,11-13,18H2,1H3,(H,33,38);5-7,14-16,18H,8-13H2,1-4H3,(H,31,36);2-4,11-13,15,26H,5-10H2,1H3,(H,27,31);2-7H,1H3,(H,22,23);10H,4-9,13H2,1-3H3;1-5H |
| InChIKey | OHPICIZWPIYBKH-UHFFFAOYSA-N |
| XLogP | 20.78 |
| TPSA | 388.58 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 154 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2142.32 |
| LogP ≤ 5 | 20.78 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[[7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]ethyl]piperidine-1-carboxylate;7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-N-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;pyridine-3-carbaldehyde?
The IUPAC name of Tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[[7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]ethyl]piperidine-1-carboxylate;7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-N-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;pyridine-3-carbaldehyde (CID 159996457) is tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[[7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]ethyl]piperidine-1-carboxylate;7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-N-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;pyridine-3-carbaldehyde.
What is the SMILES notation for Tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[[7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]ethyl]piperidine-1-carboxylate;7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-N-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;pyridine-3-carbaldehyde?
The canonical SMILES for Tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[[7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]ethyl]piperidine-1-carboxylate;7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-N-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;pyridine-3-carbaldehyde is CC(C)(C)OC(=O)N1CCC(CCN)CC1.Cc1c(C(=O)NCCC2CCN(C(=O)OC(C)(C)C)CC2)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.Cc1c(C(=O)NCCC2CCN(Cc3cccnc3)CC2)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.Cc1c(C(=O)NCCC2CCNCC2)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.Cc1c(C(=O)O)cnc2cc(-c3cccc(C(F)(F)F)c3)nn12.O=Cc1cccnc1.
What is the InChIKey of Tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[[7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]ethyl]piperidine-1-carboxylate;7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-N-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;pyridine-3-carbaldehyde?
The InChIKey is OHPICIZWPIYBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O.C27H32F3N5O3.C22H24F3N5O.C15H10F3N3O2.C12H24N2O2.C6H5NO/c1-19-24(17-34-26-15-25(35-37(19)26)22-5-2-6-23(14-22)28(29,30)31)27(38)33-11-7-20-8-12-36(13-9-20)18-21-4-3-10-32-16-21;1-17-21(24(36)31-11-8-18-9-12-34(13-10-18)25(37)38-26(2,3)4)16-32-23-15-22(33-35(17)23)19-6-5-7-20(14-19)27(28,29)30;1-14-18(21(31)27-10-7-15-5-8-26-9-6-15)13-28-20-12-19(29-30(14)20)16-3-2-4-17(11-16)22(23,24)25;1-8-11(14(22)23)7-19-13-6-12(20-21(8)13)9-3-2-4-10(5-9)15(16,17)18;1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14;8-5-6-2-1-3-7-4-6/h2-6,10,14-17,20H,7-9,11-13,18H2,1H3,(H,33,38);5-7,14-16,18H,8-13H2,1-4H3,(H,31,36);2-4,11-13,15,26H,5-10H2,1H3,(H,27,31);2-7H,1H3,(H,22,23);10H,4-9,13H2,1-3H3;1-5H.
What are the key properties of Tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[[7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]ethyl]piperidine-1-carboxylate;7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-N-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;pyridine-3-carbaldehyde?
Tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[[7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]ethyl]piperidine-1-carboxylate;7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-N-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;pyridine-3-carbaldehyde has a molecular weight of 2142.32 g/mol, XLogP of 20.78, 22 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[[7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]ethyl]piperidine-1-carboxylate;7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-N-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;pyridine-3-carbaldehyde is sourced from PubChem (CID 159996457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159996457 — identifiers, structure, computed properties (public domain)
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