azetidin-3-ol;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methanesulfonamido)benzoic acid;hydrochloride

C53H60Cl3F3N12O14S3 — CID 158409128

About azetidin-3-ol;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methanesulfonamido)benzoic acid;hydrochloride

azetidin-3-ol;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methanesulfonamido)benzoic acid;hydrochloride (PubChem CID 158409128) has the molecular formula C53H60Cl3F3N12O14S3 and a molecular weight of 1348.69 g/mol. Its IUPAC name is azetidin-3-ol;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methanesulfonamido)benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: azetidin-3-ol;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methanesulfonamido)benzoic acid;hydrochloride
• PubChem CID: 158409128
• Molecular Formula: C53H60Cl3F3N12O14S3
• Molecular Weight: 1348.69 g/mol
• Exact Mass: 1346.25
• IUPAC Name: azetidin-3-ol;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methanesulfonamido)benzoic acid;hydrochloride
• SMILES: CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(O)C3)ccn2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)O.Cl.O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2nc(OS(=O)(=O)C(F)(F)F)ccn2n1.OC1CNC1
• InChI: InChI=1S/C22H25ClN6O4S.C20H19F3N4O5S.C8H8ClNO4S.C3H7NO.ClH/c1-34(32,33)26-17-6-5-14(23)10-16(17)22(31)28-8-3-2-4-19(28)18-11-21-24-20(7-9-29(21)25-18)27-12-15(30)13-27;21-20(22,23)33(29,30)32-18-9-11-27-17(24-18)12-15(25-27)16-8-4-5-10-26(16)19(28)31-13-14-6-2-1-3-7-14;1-15(13,14)10-7-3-2-5(9)4-6(7)8(11)12;5-3-1-4-2-3;/h5-7,9-11,15,19,26,30H,2-4,8,12-13H2,1H3;1-3,6-7,9,11-12,16H,4-5,8,10,13H2;2-4,10H,1H3,(H,11,12);3-5H,1-2H2;1H/t19-;16-;;;/m00.../s1
• InChIKey: ZSFWGHWDKSASIC-ANEHZMNMSA-N
• XLogP: 6.91
• TPSA: 338.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1348.69
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azetidin-3-ol;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methanesulfonamido)benzoic acid;hydrochloride?

The IUPAC name of azetidin-3-ol;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methanesulfonamido)benzoic acid;hydrochloride (CID 158409128) is azetidin-3-ol;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methanesulfonamido)benzoic acid;hydrochloride.

What is the SMILES notation for azetidin-3-ol;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methanesulfonamido)benzoic acid;hydrochloride?

The canonical SMILES for azetidin-3-ol;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methanesulfonamido)benzoic acid;hydrochloride is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(O)C3)ccn2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)O.Cl.O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2nc(OS(=O)(=O)C(F)(F)F)ccn2n1.OC1CNC1.

What is the InChIKey of azetidin-3-ol;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methanesulfonamido)benzoic acid;hydrochloride?

The InChIKey is ZSFWGHWDKSASIC-ANEHZMNMSA-N. The full InChI is InChI=1S/C22H25ClN6O4S.C20H19F3N4O5S.C8H8ClNO4S.C3H7NO.ClH/c1-34(32,33)26-17-6-5-14(23)10-16(17)22(31)28-8-3-2-4-19(28)18-11-21-24-20(7-9-29(21)25-18)27-12-15(30)13-27;21-20(22,23)33(29,30)32-18-9-11-27-17(24-18)12-15(25-27)16-8-4-5-10-26(16)19(28)31-13-14-6-2-1-3-7-14;1-15(13,14)10-7-3-2-5(9)4-6(7)8(11)12;5-3-1-4-2-3;/h5-7,9-11,15,19,26,30H,2-4,8,12-13H2,1H3;1-3,6-7,9,11-12,16H,4-5,8,10,13H2;2-4,10H,1H3,(H,11,12);3-5H,1-2H2;1H/t19-;16-;;;/m00.../s1.

What are the key properties of azetidin-3-ol;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methanesulfonamido)benzoic acid;hydrochloride?

azetidin-3-ol;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methanesulfonamido)benzoic acid;hydrochloride has a molecular weight of 1348.69 g/mol, XLogP of 6.91, 13 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-3-ol;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methanesulfonamido)benzoic acid;hydrochloride is sourced from PubChem (CID 158409128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).