Azetidine;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride
C55H67Cl4F6N15O6S2 — CID 159635706
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACazetidine;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride
SMILESC1CNC1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCCC(C(F)(F)F)C3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCNC(C(F)(F)F)C3)n2n1.Cl
InChIInChI=1S/C27H32ClF3N8O3S.C25H27Cl2F3N6O3S.C3H7N.ClH/c1-43(41,42)35-19-7-6-17(28)13-18(19)26(40)38-11-3-2-5-21(38)20-14-24-33-23(36-9-4-10-36)15-25(39(24)34-20)37-12-8-32-22(16-37)27(29,30)31;1-40(38,39)33-18-8-7-16(26)11-17(18)24(37)35-10-3-2-6-20(35)19-12-22-31-21(27)13-23(36(22)32-19)34-9-4-5-15(14-34)25(28,29)30;1-2-4-3-1;/h6-7,13-15,21-22,32,35H,2-5,8-12,16H2,1H3;7-8,11-13,15,20,33H,2-6,9-10,14H2,1H3;4H,1-3H2;1H/t21-,22?;15?,20-;;/m00../s1
InChIKeySLSWDQRZRAIVOF-NSOIWXEHSA-N
MW1354.17 g/mol
LogP9.63
Rot. Bonds11
About Azetidine;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride
Azetidine;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride (PubChem CID 159635706) has the molecular formula C55H67Cl4F6N15O6S2 and a molecular weight of 1354.17 g/mol. Its IUPAC name is azetidine;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride.
Molecular Properties
| Compound Name | Azetidine;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride |
|---|---|
| PubChem CID | 159635706 |
| Molecular Formula | C55H67Cl4F6N15O6S2 |
| Molecular Weight | 1354.17 g/mol |
| Exact Mass | 1351.35 |
| IUPAC Name | azetidine;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride |
| SMILES | C1CNC1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCCC(C(F)(F)F)C3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCNC(C(F)(F)F)C3)n2n1.Cl |
| InChI | InChI=1S/C27H32ClF3N8O3S.C25H27Cl2F3N6O3S.C3H7N.ClH/c1-43(41,42)35-19-7-6-17(28)13-18(19)26(40)38-11-3-2-5-21(38)20-14-24-33-23(36-9-4-10-36)15-25(39(24)34-20)37-12-8-32-22(16-37)27(29,30)31;1-40(38,39)33-18-8-7-16(26)11-17(18)24(37)35-10-3-2-6-20(35)19-12-22-31-21(27)13-23(36(22)32-19)34-9-4-5-15(14-34)25(28,29)30;1-2-4-3-1;/h6-7,13-15,21-22,32,35H,2-5,8-12,16H2,1H3;7-8,11-13,15,20,33H,2-6,9-10,14H2,1H3;4H,1-3H2;1H/t21-,22?;15?,20-;;/m00../s1 |
| InChIKey | SLSWDQRZRAIVOF-NSOIWXEHSA-N |
| XLogP | 9.63 |
| TPSA | 227.12 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 88 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1354.17 |
| LogP ≤ 5 | 9.63 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 17 |
Frequently Asked Questions
What is the IUPAC name of Azetidine;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of Azetidine;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride (CID 159635706) is azetidine;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for Azetidine;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for Azetidine;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride is C1CNC1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCCC(C(F)(F)F)C3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCNC(C(F)(F)F)C3)n2n1.Cl.
What is the InChIKey of Azetidine;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is SLSWDQRZRAIVOF-NSOIWXEHSA-N. The full InChI is InChI=1S/C27H32ClF3N8O3S.C25H27Cl2F3N6O3S.C3H7N.ClH/c1-43(41,42)35-19-7-6-17(28)13-18(19)26(40)38-11-3-2-5-21(38)20-14-24-33-23(36-9-4-10-36)15-25(39(24)34-20)37-12-8-32-22(16-37)27(29,30)31;1-40(38,39)33-18-8-7-16(26)11-17(18)24(37)35-10-3-2-6-20(35)19-12-22-31-21(27)13-23(36(22)32-19)34-9-4-5-15(14-34)25(28,29)30;1-2-4-3-1;/h6-7,13-15,21-22,32,35H,2-5,8-12,16H2,1H3;7-8,11-13,15,20,33H,2-6,9-10,14H2,1H3;4H,1-3H2;1H/t21-,22?;15?,20-;;/m00../s1.
What are the key properties of Azetidine;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride?
Azetidine;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 1354.17 g/mol, XLogP of 9.63, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for Azetidine;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 159635706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159635706 — identifiers, structure, computed properties (public domain)
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