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

C22H22FN7O3S — CID 164580800

IUPACN-[4-[4-[(3S,4R)-3-fluoropiperidin-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]3CCNC[C@@H]3F)c12
InChIInChI=1S/C22H22FN7O3S/c1-13-19-21(29-28-13)26-20(27-22(19)33-17-9-11-24-12-16(17)23)14-5-7-15(8-6-14)30-34(31,32)18-4-2-3-10-25-18/h2-8,10,16-17,24,30H,9,11-12H2,1H3,(H,26,27,28,29)/t16-,17+/m0/s1
InChIKeyWUVCTECUHFKXAN-DLBZAZTESA-N
MW483.53 g/mol
LogP2.60
Rot. Bonds6

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

N-[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 164580800) has the molecular formula C22H22FN7O3S and a molecular weight of 483.53 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]pyridine-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]pyridine-2-sulfonamide
PubChem CID164580800
Molecular FormulaC22H22FN7O3S
Molecular Weight483.53 g/mol
Exact Mass483.15
IUPAC NameN-[4-[4-[(3S,4R)-3-fluoropiperidin-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]3CCNC[C@@H]3F)c12
InChIInChI=1S/C22H22FN7O3S/c1-13-19-21(29-28-13)26-20(27-22(19)33-17-9-11-24-12-16(17)23)14-5-7-15(8-6-14)30-34(31,32)18-4-2-3-10-25-18/h2-8,10,16-17,24,30H,9,11-12H2,1H3,(H,26,27,28,29)/t16-,17+/m0/s1
InChIKeyWUVCTECUHFKXAN-DLBZAZTESA-N
XLogP2.60
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 52.60
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]pyridine-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]pyridine-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]pyridine-2-sulfonamide (CID 164580800) is N-[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-[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-[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)cc3)nc(O[C@@H]3CCNC[C@@H]3F)c12.
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]pyridine-2-sulfonamide?
The InChIKey is WUVCTECUHFKXAN-DLBZAZTESA-N. The full InChI is InChI=1S/C22H22FN7O3S/c1-13-19-21(29-28-13)26-20(27-22(19)33-17-9-11-24-12-16(17)23)14-5-7-15(8-6-14)30-34(31,32)18-4-2-3-10-25-18/h2-8,10,16-17,24,30H,9,11-12H2,1H3,(H,26,27,28,29)/t16-,17+/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]pyridine-2-sulfonamide?
N-[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 483.53 g/mol, XLogP of 2.60, 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]pyridine-2-sulfonamide is sourced from PubChem (CID 164580800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).