N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;4-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxy-4-oxobutanoic acid;methane;oxolane-2,5-dione

C56H70Cl2N12O14S2 — CID 158350806

About N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;4-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxy-4-oxobutanoic acid;methane;oxolane-2,5-dione

N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;4-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxy-4-oxobutanoic acid;methane;oxolane-2,5-dione (PubChem CID 158350806) has the molecular formula C56H70Cl2N12O14S2 and a molecular weight of 1270.29 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;4-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxy-4-oxobutanoic acid;methane;oxolane-2,5-dione.

Molecular Properties

• Compound Name: N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;4-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxy-4-oxobutanoic acid;methane;oxolane-2,5-dione
• PubChem CID: 158350806
• Molecular Formula: C56H70Cl2N12O14S2
• Molecular Weight: 1270.29 g/mol
• Exact Mass: 1268.40
• IUPAC Name: N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;4-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxy-4-oxobutanoic acid;methane;oxolane-2,5-dione
• SMILES: C.C.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(O)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)CCC(=O)O)C1.O=C1CCC(=O)O1
• InChI: InChI=1S/C27H31ClN6O7S.C23H27ClN6O4S.C4H4O3.2CH4/c1-16-13-34-23(29-26(16)32-14-18(15-32)41-25(37)9-8-24(35)36)12-21(30-34)22-5-3-4-10-33(22)27(38)19-11-17(28)6-7-20(19)31-42(2,39)40;1-14-11-30-21(25-22(14)28-12-16(31)13-28)10-19(26-30)20-5-3-4-8-29(20)23(32)17-9-15(24)6-7-18(17)27-35(2,33)34;5-3-1-2-4(6)7-3;;/h6-7,11-13,18,22,31H,3-5,8-10,14-15H2,1-2H3,(H,35,36);6-7,9-11,16,20,27,31H,3-5,8,12-13H2,1-2H3;1-2H2;2*1H4/t22-;20-;;;/m00.../s1
• InChIKey: GSHGOUJKZNJMIW-ULLTWGJYSA-N
• XLogP: 6.76
• TPSA: 327.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.29
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;4-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxy-4-oxobutanoic acid;methane;oxolane-2,5-dione?

The IUPAC name of N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;4-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxy-4-oxobutanoic acid;methane;oxolane-2,5-dione (CID 158350806) is N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;4-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxy-4-oxobutanoic acid;methane;oxolane-2,5-dione.

What is the SMILES notation for N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;4-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxy-4-oxobutanoic acid;methane;oxolane-2,5-dione?

The canonical SMILES for N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;4-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxy-4-oxobutanoic acid;methane;oxolane-2,5-dione is C.C.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(O)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)CCC(=O)O)C1.O=C1CCC(=O)O1.

What is the InChIKey of N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;4-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxy-4-oxobutanoic acid;methane;oxolane-2,5-dione?

The InChIKey is GSHGOUJKZNJMIW-ULLTWGJYSA-N. The full InChI is InChI=1S/C27H31ClN6O7S.C23H27ClN6O4S.C4H4O3.2CH4/c1-16-13-34-23(29-26(16)32-14-18(15-32)41-25(37)9-8-24(35)36)12-21(30-34)22-5-3-4-10-33(22)27(38)19-11-17(28)6-7-20(19)31-42(2,39)40;1-14-11-30-21(25-22(14)28-12-16(31)13-28)10-19(26-30)20-5-3-4-8-29(20)23(32)17-9-15(24)6-7-18(17)27-35(2,33)34;5-3-1-2-4(6)7-3;;/h6-7,11-13,18,22,31H,3-5,8-10,14-15H2,1-2H3,(H,35,36);6-7,9-11,16,20,27,31H,3-5,8,12-13H2,1-2H3;1-2H2;2*1H4/t22-;20-;;;/m00.../s1.

What are the key properties of N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;4-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxy-4-oxobutanoic acid;methane;oxolane-2,5-dione?

N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;4-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxy-4-oxobutanoic acid;methane;oxolane-2,5-dione has a molecular weight of 1270.29 g/mol, XLogP of 6.76, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;4-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]oxy-4-oxobutanoic acid;methane;oxolane-2,5-dione is sourced from PubChem (CID 158350806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).