(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3,3-dimethylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
C68H74Cl3F9N22O6 — CID 157087185
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3,3-dimethylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CC(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CN(C)C(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C24H27ClF3N7O2.C23H25ClF3N7O2.C21H22ClF3N8O2/c1-23(2,3)9-19(36)34-6-7-35(17(12-34)22(37)32-13-24(26,27)28)18-4-5-29-21(33-18)16-11-31-20-15(16)8-14(25)10-30-20;1-13(2)7-19(35)33-5-6-34(17(11-33)22(36)31-12-23(25,26)27)18-3-4-28-21(32-18)16-10-30-20-15(16)8-14(24)9-29-20;1-31(2)20(35)32-5-6-33(15(10-32)19(34)29-11-21(23,24)25)16-3-4-26-18(30-16)14-9-28-17-13(14)7-12(22)8-27-17/h4-5,8,10-11,17H,6-7,9,12-13H2,1-3H3,(H,30,31)(H,32,37);3-4,8-10,13,17H,5-7,11-12H2,1-2H3,(H,29,30)(H,31,36);3-4,7-9,15H,5-6,10-11H2,1-2H3,(H,27,28)(H,29,34)/t2*17-;15-/m111/s1
InChIKeyAEFMJPGPDYLRCD-PLZXODLTSA-N
MW1572.83 g/mol
LogP9.74
Rot. Bonds15
About (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3,3-dimethylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3,3-dimethylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 157087185) has the molecular formula C68H74Cl3F9N22O6 and a molecular weight of 1572.83 g/mol. Its IUPAC name is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3,3-dimethylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
Molecular Properties
| Compound Name | (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3,3-dimethylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide |
|---|---|
| PubChem CID | 157087185 |
| Molecular Formula | C68H74Cl3F9N22O6 |
| Molecular Weight | 1572.83 g/mol |
| Exact Mass | 1570.51 |
| IUPAC Name | (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3,3-dimethylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide |
| SMILES | CC(C)(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CC(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CN(C)C(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1 |
| InChI | InChI=1S/C24H27ClF3N7O2.C23H25ClF3N7O2.C21H22ClF3N8O2/c1-23(2,3)9-19(36)34-6-7-35(17(12-34)22(37)32-13-24(26,27)28)18-4-5-29-21(33-18)16-11-31-20-15(16)8-14(25)10-30-20;1-13(2)7-19(35)33-5-6-34(17(11-33)22(36)31-12-23(25,26)27)18-3-4-28-21(32-18)16-10-30-20-15(16)8-14(24)9-29-20;1-31(2)20(35)32-5-6-33(15(10-32)19(34)29-11-21(23,24)25)16-3-4-26-18(30-16)14-9-28-17-13(14)7-12(22)8-27-17/h4-5,8,10-11,17H,6-7,9,12-13H2,1-3H3,(H,30,31)(H,32,37);3-4,8-10,13,17H,5-7,11-12H2,1-2H3,(H,29,30)(H,31,36);3-4,7-9,15H,5-6,10-11H2,1-2H3,(H,27,28)(H,29,34)/t2*17-;15-/m111/s1 |
| InChIKey | AEFMJPGPDYLRCD-PLZXODLTSA-N |
| XLogP | 9.74 |
| TPSA | 324.57 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 108 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1572.83 |
| LogP ≤ 5 | 9.74 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3,3-dimethylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3,3-dimethylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 157087185) is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3,3-dimethylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3,3-dimethylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3,3-dimethylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CC(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CN(C)C(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3,3-dimethylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is AEFMJPGPDYLRCD-PLZXODLTSA-N. The full InChI is InChI=1S/C24H27ClF3N7O2.C23H25ClF3N7O2.C21H22ClF3N8O2/c1-23(2,3)9-19(36)34-6-7-35(17(12-34)22(37)32-13-24(26,27)28)18-4-5-29-21(33-18)16-11-31-20-15(16)8-14(25)10-30-20;1-13(2)7-19(35)33-5-6-34(17(11-33)22(36)31-12-23(25,26)27)18-3-4-28-21(32-18)16-10-30-20-15(16)8-14(24)9-29-20;1-31(2)20(35)32-5-6-33(15(10-32)19(34)29-11-21(23,24)25)16-3-4-26-18(30-16)14-9-28-17-13(14)7-12(22)8-27-17/h4-5,8,10-11,17H,6-7,9,12-13H2,1-3H3,(H,30,31)(H,32,37);3-4,8-10,13,17H,5-7,11-12H2,1-2H3,(H,29,30)(H,31,36);3-4,7-9,15H,5-6,10-11H2,1-2H3,(H,27,28)(H,29,34)/t2*17-;15-/m111/s1.
What are the key properties of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3,3-dimethylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3,3-dimethylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 1572.83 g/mol, XLogP of 9.74, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3,3-dimethylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 157087185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 157087185 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.