5-chloro-2-fluoro-N-[4-[4-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide

C23H21ClF2N6O3S — CID 164581008

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

5-chloro-2-fluoro-N-[4-[4-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (PubChem CID 164581008) has the molecular formula C23H21ClF2N6O3S and a molecular weight of 534.98 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[4-[4-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-N-[4-[4-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
• PubChem CID: 164581008
• Molecular Formula: C23H21ClF2N6O3S
• Molecular Weight: 534.98 g/mol
• Exact Mass: 534.11
• IUPAC Name: 5-chloro-2-fluoro-N-[4-[4-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
• SMILES: Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(O[C@@H]3CCNC[C@H]3F)c12
• InChI: InChI=1S/C23H21ClF2N6O3S/c1-12-20-22(31-30-12)28-21(29-23(20)35-18-8-9-27-11-17(18)26)13-2-5-15(6-3-13)32-36(33,34)19-10-14(24)4-7-16(19)25/h2-7,10,17-18,27,32H,8-9,11H2,1H3,(H,28,29,30,31)/t17-,18-/m1/s1
• InChIKey: FHMMKRNBBGOOLF-QZTJIDSGSA-N
• XLogP: 4.00
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.98
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-fluoro-N-[4-[4-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (CID 164581008) is 5-chloro-2-fluoro-N-[4-[4-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 5-chloro-2-fluoro-N-[4-[4-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(O[C@@H]3CCNC[C@H]3F)c12.

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

The InChIKey is FHMMKRNBBGOOLF-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H21ClF2N6O3S/c1-12-20-22(31-30-12)28-21(29-23(20)35-18-8-9-27-11-17(18)26)13-2-5-15(6-3-13)32-36(33,34)19-10-14(24)4-7-16(19)25/h2-7,10,17-18,27,32H,8-9,11H2,1H3,(H,28,29,30,31)/t17-,18-/m1/s1.

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

5-chloro-2-fluoro-N-[4-[4-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide has a molecular weight of 534.98 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-N-[4-[4-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 164581008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).