N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide

C23H24FN7O3S — CID 164581023

IUPACN-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccccn4)cc3)nc(O[C@@H]3CCN(C)C[C@@H]3F)c12
InChIInChI=1S/C23H24FN7O3S/c1-14-20-22(29-28-14)26-21(27-23(20)34-18-10-12-31(2)13-17(18)24)15-6-8-16(9-7-15)30-35(32,33)19-5-3-4-11-25-19/h3-9,11,17-18,30H,10,12-13H2,1-2H3,(H,26,27,28,29)/t17-,18+/m0/s1
InChIKeyPEKJNNBXCUKVPO-ZWKOTPCHSA-N
MW497.56 g/mol
LogP2.95
Rot. Bonds6

About N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide

N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide (PubChem CID 164581023) has the molecular formula C23H24FN7O3S and a molecular weight of 497.56 g/mol. Its IUPAC name is N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide
PubChem CID164581023
Molecular FormulaC23H24FN7O3S
Molecular Weight497.56 g/mol
Exact Mass497.16
IUPAC NameN-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccccn4)cc3)nc(O[C@@H]3CCN(C)C[C@@H]3F)c12
InChIInChI=1S/C23H24FN7O3S/c1-14-20-22(29-28-14)26-21(27-23(20)34-18-10-12-31(2)13-17(18)24)15-6-8-16(9-7-15)30-35(32,33)19-5-3-4-11-25-19/h3-9,11,17-18,30H,10,12-13H2,1-2H3,(H,26,27,28,29)/t17-,18+/m0/s1
InChIKeyPEKJNNBXCUKVPO-ZWKOTPCHSA-N
XLogP2.95
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide?
The IUPAC name of N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide (CID 164581023) is N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide.
What is the SMILES notation for N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide?
The canonical SMILES for N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-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)cc3)nc(O[C@@H]3CCN(C)C[C@@H]3F)c12.
What is the InChIKey of N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide?
The InChIKey is PEKJNNBXCUKVPO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H24FN7O3S/c1-14-20-22(29-28-14)26-21(27-23(20)34-18-10-12-31(2)13-17(18)24)15-6-8-16(9-7-15)30-35(32,33)19-5-3-4-11-25-19/h3-9,11,17-18,30H,10,12-13H2,1-2H3,(H,26,27,28,29)/t17-,18+/m0/s1.
What are the key properties of N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide?
N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide has a molecular weight of 497.56 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 164581023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).