N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride

C23H21Cl2F3N6O3S — CID 164580934

About N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride

N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride (PubChem CID 164580934) has the molecular formula C23H21Cl2F3N6O3S and a molecular weight of 589.43 g/mol. Its IUPAC name is N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride
• PubChem CID: 164580934
• Molecular Formula: C23H21Cl2F3N6O3S
• Molecular Weight: 589.43 g/mol
• Exact Mass: 588.07
• IUPAC Name: N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride
• SMILES: Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)c(Cl)c3)nc(O[C@@H]3CCNC[C@@H]3F)c12.Cl
• InChI: InChI=1S/C23H20ClF3N6O3S.ClH/c1-11-20-22(32-31-11)29-21(30-23(20)36-18-6-7-28-10-16(18)27)12-2-5-17(14(24)8-12)33-37(34,35)19-9-13(25)3-4-15(19)26;/h2-5,8-9,16,18,28,33H,6-7,10H2,1H3,(H,29,30,31,32);1H/t16-,18+;/m0./s1
• InChIKey: UHJVZWCIXIPVCJ-KUGOCAJQSA-N
• XLogP: 4.56
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.43
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride?

The IUPAC name of N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride (CID 164580934) is N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride.

What is the SMILES notation for N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride?

The canonical SMILES for N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)c(Cl)c3)nc(O[C@@H]3CCNC[C@@H]3F)c12.Cl.

What is the InChIKey of N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride?

The InChIKey is UHJVZWCIXIPVCJ-KUGOCAJQSA-N. The full InChI is InChI=1S/C23H20ClF3N6O3S.ClH/c1-11-20-22(32-31-11)29-21(30-23(20)36-18-6-7-28-10-16(18)27)12-2-5-17(14(24)8-12)33-37(34,35)19-9-13(25)3-4-15(19)26;/h2-5,8-9,16,18,28,33H,6-7,10H2,1H3,(H,29,30,31,32);1H/t16-,18+;/m0./s1.

What are the key properties of N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride?

N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride has a molecular weight of 589.43 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 164580934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).