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

C23H26ClFN6O3S — CID 58029505

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

N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 58029505) has the molecular formula C23H26ClFN6O3S and a molecular weight of 521.00 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 58029505
• Molecular Formula: C23H26ClFN6O3S
• Molecular Weight: 521.00 g/mol
• Exact Mass: 520.15
• IUPAC Name: N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: CC1=CN2C(=CC(=N2)[C@@H]3CCCCN3C(=O)C4=C(C=CC(=C4)Cl)NS(=O)(=O)C)N=C1N5CC(C5)F
• InChI: InChI=1S/C23H26ClFN6O3S/c1-14-11-31-21(26-22(14)29-12-16(25)13-29)10-19(27-31)20-5-3-4-8-30(20)23(32)17-9-15(24)6-7-18(17)28-35(2,33)34/h6-7,9-11,16,20,28H,3-5,8,12-13H2,1-2H3/t20-/m0/s1
• InChIKey: HBVQASAFMJBHFJ-FQEVSTJZSA-N
• XLogP: 3.30
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: 887

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.00
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 58029505) is N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-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-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is CC1=CN2C(=CC(=N2)[C@@H]3CCCCN3C(=O)C4=C(C=CC(=C4)Cl)NS(=O)(=O)C)N=C1N5CC(C5)F.

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

The InChIKey is HBVQASAFMJBHFJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26ClFN6O3S/c1-14-11-31-21(26-22(14)29-12-16(25)13-29)10-19(27-31)20-5-3-4-8-30(20)23(32)17-9-15(24)6-7-18(17)28-35(2,33)34/h6-7,9-11,16,20,28H,3-5,8,12-13H2,1-2H3/t20-/m0/s1.

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

N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 521.00 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58029505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).