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

C23H24FN7O3S — CID 164580892

IUPACN-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methylpyridine-2-sulfonamide
SMILESCc1ccnc(S(=O)(=O)Nc2ccc(-c3nc(O[C@@H]4CCNC[C@@H]4F)c4c(C)[nH]nc4n3)cc2)c1
InChIInChI=1S/C23H24FN7O3S/c1-13-7-10-26-19(11-13)35(32,33)31-16-5-3-15(4-6-16)21-27-22-20(14(2)29-30-22)23(28-21)34-18-8-9-25-12-17(18)24/h3-7,10-11,17-18,25,31H,8-9,12H2,1-2H3,(H,27,28,29,30)/t17-,18+/m0/s1
InChIKeyKJRMKDYSNBQODX-ZWKOTPCHSA-N
MW497.56 g/mol
LogP2.91
Rot. Bonds6

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

N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methylpyridine-2-sulfonamide (PubChem CID 164580892) has the molecular formula C23H24FN7O3S and a molecular weight of 497.56 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-methylpyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methylpyridine-2-sulfonamide
PubChem CID164580892
Molecular FormulaC23H24FN7O3S
Molecular Weight497.56 g/mol
Exact Mass497.16
IUPAC NameN-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methylpyridine-2-sulfonamide
SMILESCc1ccnc(S(=O)(=O)Nc2ccc(-c3nc(O[C@@H]4CCNC[C@@H]4F)c4c(C)[nH]nc4n3)cc2)c1
InChIInChI=1S/C23H24FN7O3S/c1-13-7-10-26-19(11-13)35(32,33)31-16-5-3-15(4-6-16)21-27-22-20(14(2)29-30-22)23(28-21)34-18-8-9-25-12-17(18)24/h3-7,10-11,17-18,25,31H,8-9,12H2,1-2H3,(H,27,28,29,30)/t17-,18+/m0/s1
InChIKeyKJRMKDYSNBQODX-ZWKOTPCHSA-N
XLogP2.91
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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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-methylpyridine-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-methylpyridine-2-sulfonamide (CID 164580892) is N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methylpyridine-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-methylpyridine-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-methylpyridine-2-sulfonamide is Cc1ccnc(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-methylpyridine-2-sulfonamide?
The InChIKey is KJRMKDYSNBQODX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H24FN7O3S/c1-13-7-10-26-19(11-13)35(32,33)31-16-5-3-15(4-6-16)21-27-22-20(14(2)29-30-22)23(28-21)34-18-8-9-25-12-17(18)24/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-methylpyridine-2-sulfonamide?
N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methylpyridine-2-sulfonamide has a molecular weight of 497.56 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-methylpyridine-2-sulfonamide is sourced from PubChem (CID 164580892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).