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

C23H24FN7O4S — CID 164580816

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

N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide (PubChem CID 164580816) has the molecular formula C23H24FN7O4S and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide
• PubChem CID: 164580816
• Molecular Formula: C23H24FN7O4S
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.16
• IUPAC Name: N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide
• SMILES: COc1ccnc(S(=O)(=O)Nc2ccc(-c3nc(O[C@@H]4CCNC[C@@H]4F)c4c(C)[nH]nc4n3)cc2)c1
• InChI: InChI=1S/C23H24FN7O4S/c1-13-20-22(30-29-13)27-21(28-23(20)35-18-8-9-25-12-17(18)24)14-3-5-15(6-4-14)31-36(32,33)19-11-16(34-2)7-10-26-19/h3-7,10-11,17-18,25,31H,8-9,12H2,1-2H3,(H,27,28,29,30)/t17-,18+/m0/s1
• InChIKey: SGPZCTMTUANSKN-ZWKOTPCHSA-N
• XLogP: 2.61
• TPSA: 144.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide (CID 164580816) is N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide.

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

The canonical SMILES for N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide is COc1ccnc(S(=O)(=O)Nc2ccc(-c3nc(O[C@@H]4CCNC[C@@H]4F)c4c(C)[nH]nc4n3)cc2)c1.

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

The InChIKey is SGPZCTMTUANSKN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H24FN7O4S/c1-13-20-22(30-29-13)27-21(28-23(20)35-18-8-9-25-12-17(18)24)14-3-5-15(6-4-14)31-36(32,33)19-11-16(34-2)7-10-26-19/h3-7,10-11,17-18,25,31H,8-9,12H2,1-2H3,(H,27,28,29,30)/t17-,18+/m0/s1.

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

N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide has a molecular weight of 513.56 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide is sourced from PubChem (CID 164580816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).