N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide

C22H21ClFN7O3S — CID 164581072

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

N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide (PubChem CID 164581072) has the molecular formula C22H21ClFN7O3S and a molecular weight of 517.97 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]pyridine-2-sulfonamide.

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]pyridine-2-sulfonamide
• PubChem CID: 164581072
• Molecular Formula: C22H21ClFN7O3S
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.11
• 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]pyridine-2-sulfonamide
• SMILES: Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccccn4)c(Cl)c3)nc(O[C@@H]3CCNC[C@@H]3F)c12
• InChI: InChI=1S/C22H21ClFN7O3S/c1-12-19-21(30-29-12)27-20(28-22(19)34-17-7-9-25-11-15(17)24)13-5-6-16(14(23)10-13)31-35(32,33)18-4-2-3-8-26-18/h2-6,8,10,15,17,25,31H,7,9,11H2,1H3,(H,27,28,29,30)/t15-,17+/m0/s1
• InChIKey: KKIKXVBRIOAJSI-DOTOQJQBSA-N
• XLogP: 3.26
• TPSA: 134.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]pyridine-2-sulfonamide?

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]pyridine-2-sulfonamide (CID 164581072) is N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide.

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]pyridine-2-sulfonamide?

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]pyridine-2-sulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccccn4)c(Cl)c3)nc(O[C@@H]3CCNC[C@@H]3F)c12.

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]pyridine-2-sulfonamide?

The InChIKey is KKIKXVBRIOAJSI-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H21ClFN7O3S/c1-12-19-21(30-29-12)27-20(28-22(19)34-17-7-9-25-11-15(17)24)13-5-6-16(14(23)10-13)31-35(32,33)18-4-2-3-8-26-18/h2-6,8,10,15,17,25,31H,7,9,11H2,1H3,(H,27,28,29,30)/t15-,17+/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]pyridine-2-sulfonamide?

N-[2-chloro-4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide has a molecular weight of 517.97 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]pyridine-2-sulfonamide is sourced from PubChem (CID 164581072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).