N-[4-chloro-2-[2-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C23H25ClF2N6O3S — CID 123147946

About N-[4-chloro-2-[2-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[2-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 123147946) has the molecular formula C23H25ClF2N6O3S and a molecular weight of 539.01 g/mol. Its IUPAC name is N-[4-chloro-2-[2-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[2-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 123147946
• Molecular Formula: C23H25ClF2N6O3S
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.14
• IUPAC Name: N-[4-chloro-2-[2-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(F)(F)C1
• InChI: InChI=1S/C23H25ClF2N6O3S/c1-14-11-32-20(27-21(14)30-12-23(25,26)13-30)10-18(28-32)19-5-3-4-8-31(19)22(33)16-9-15(24)6-7-17(16)29-36(2,34)35/h6-7,9-11,19,29H,3-5,8,12-13H2,1-2H3
• InChIKey: UCTYINFZKKUJNG-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 99.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[2-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-chloro-2-[2-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 123147946) is N-[4-chloro-2-[2-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-chloro-2-[2-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-chloro-2-[2-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(F)(F)C1.

What is the InChIKey of N-[4-chloro-2-[2-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is UCTYINFZKKUJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N6O3S/c1-14-11-32-20(27-21(14)30-12-23(25,26)13-30)10-18(28-32)19-5-3-4-8-31(19)22(33)16-9-15(24)6-7-17(16)29-36(2,34)35/h6-7,9-11,19,29H,3-5,8,12-13H2,1-2H3.

What are the key properties of N-[4-chloro-2-[2-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

N-[4-chloro-2-[2-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 539.01 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[2-[5-(3,3-difluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 123147946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).