N-[4-chloro-2-[2-[5-(3-fluoroazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C26H31ClFN7O4S — CID 76668185

About N-[4-chloro-2-[2-[5-(3-fluoroazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[2-[5-(3-fluoroazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 76668185) has the molecular formula C26H31ClFN7O4S and a molecular weight of 592.10 g/mol. Its IUPAC name is N-[4-chloro-2-[2-[5-(3-fluoroazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[2-[5-(3-fluoroazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 76668185
• Molecular Formula: C26H31ClFN7O4S
• Molecular Weight: 592.10 g/mol
• Exact Mass: 591.18
• IUPAC Name: N-[4-chloro-2-[2-[5-(3-fluoroazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(N3CC(F)C3)cc(N3CCOCC3)n2n1
• InChI: InChI=1S/C26H31ClFN7O4S/c1-40(37,38)31-20-6-5-17(27)12-19(20)26(36)34-7-3-2-4-22(34)21-13-24-29-23(33-15-18(28)16-33)14-25(35(24)30-21)32-8-10-39-11-9-32/h5-6,12-14,18,22,31H,2-4,7-11,15-16H2,1H3
• InChIKey: PBMVWSTVHYYJST-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 112.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.10
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[2-[5-(3-fluoroazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-chloro-2-[2-[5-(3-fluoroazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 76668185) is N-[4-chloro-2-[2-[5-(3-fluoroazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-chloro-2-[2-[5-(3-fluoroazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-chloro-2-[2-[5-(3-fluoroazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(N3CC(F)C3)cc(N3CCOCC3)n2n1.

What is the InChIKey of N-[4-chloro-2-[2-[5-(3-fluoroazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is PBMVWSTVHYYJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN7O4S/c1-40(37,38)31-20-6-5-17(27)12-19(20)26(36)34-7-3-2-4-22(34)21-13-24-29-23(33-15-18(28)16-33)14-25(35(24)30-21)32-8-10-39-11-9-32/h5-6,12-14,18,22,31H,2-4,7-11,15-16H2,1H3.

What are the key properties of N-[4-chloro-2-[2-[5-(3-fluoroazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

N-[4-chloro-2-[2-[5-(3-fluoroazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 592.10 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[2-[5-(3-fluoroazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 76668185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).