azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride

C56H70Cl4F6N16O8S2 — CID 158411911

About azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride

azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride (PubChem CID 158411911) has the molecular formula C56H70Cl4F6N16O8S2 and a molecular weight of 1415.21 g/mol. Its IUPAC name is azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride
• PubChem CID: 158411911
• Molecular Formula: C56H70Cl4F6N16O8S2
• Molecular Weight: 1415.21 g/mol
• Exact Mass: 1412.37
• IUPAC Name: azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride
• SMILES: CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCN(CC(F)(F)F)CC3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(O)C3)cc(N3CCN(CC(F)(F)F)CC3)n2n1.Cl.OC1CNC1
• InChI: InChI=1S/C28H34ClF3N8O4S.C25H28Cl2F3N7O3S.C3H7NO.ClH/c1-45(43,44)35-21-6-5-18(29)12-20(21)27(42)39-7-3-2-4-23(39)22-13-25-33-24(38-15-19(41)16-38)14-26(40(25)34-22)37-10-8-36(9-11-37)17-28(30,31)32;1-41(39,40)33-18-6-5-16(26)12-17(18)24(38)36-7-3-2-4-20(36)19-13-22-31-21(27)14-23(37(22)32-19)35-10-8-34(9-11-35)15-25(28,29)30;5-3-1-4-2-3;/h5-6,12-14,19,23,35,41H,2-4,7-11,15-17H2,1H3;5-6,12-14,20,33H,2-4,7-11,15H2,1H3;3-5H,1-2H2;1H/t23-;20-;;/m00../s1
• InChIKey: VQCDHNPZKABIQH-YUYWYCADSA-N
• XLogP: 6.82
• TPSA: 262.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.21
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride?

The IUPAC name of azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride (CID 158411911) is azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride.

What is the SMILES notation for azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride?

The canonical SMILES for azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCN(CC(F)(F)F)CC3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(O)C3)cc(N3CCN(CC(F)(F)F)CC3)n2n1.Cl.OC1CNC1.

What is the InChIKey of azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride?

The InChIKey is VQCDHNPZKABIQH-YUYWYCADSA-N. The full InChI is InChI=1S/C28H34ClF3N8O4S.C25H28Cl2F3N7O3S.C3H7NO.ClH/c1-45(43,44)35-21-6-5-18(29)12-20(21)27(42)39-7-3-2-4-23(39)22-13-25-33-24(38-15-19(41)16-38)14-26(40(25)34-22)37-10-8-36(9-11-37)17-28(30,31)32;1-41(39,40)33-18-6-5-16(26)12-17(18)24(38)36-7-3-2-4-20(36)19-13-22-31-21(27)14-23(37(22)32-19)35-10-8-34(9-11-35)15-25(28,29)30;5-3-1-4-2-3;/h5-6,12-14,19,23,35,41H,2-4,7-11,15-17H2,1H3;5-6,12-14,20,33H,2-4,7-11,15H2,1H3;3-5H,1-2H2;1H/t23-;20-;;/m00../s1.

What are the key properties of azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride?

azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 1415.21 g/mol, XLogP of 6.82, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 158411911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).