5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide

C25H25ClF2N6O3S — CID 164580869

IUPAC5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
SMILESCCN1CC[C@@H](Oc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc3n[nH]c(C)c23)[C@@H](F)C1
InChIInChI=1S/C25H25ClF2N6O3S/c1-3-34-11-10-20(19(28)13-34)37-25-22-14(2)31-32-24(22)29-23(30-25)15-4-7-17(8-5-15)33-38(35,36)21-12-16(26)6-9-18(21)27/h4-9,12,19-20,33H,3,10-11,13H2,1-2H3,(H,29,30,31,32)/t19-,20+/m0/s1
InChIKeyQGVNJSYVHMEDNU-VQTJNVASSA-N
MW563.03 g/mol
LogP4.73
Rot. Bonds7

About 5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide

5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide (PubChem CID 164580869) has the molecular formula C25H25ClF2N6O3S and a molecular weight of 563.03 g/mol. Its IUPAC name is 5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
PubChem CID164580869
Molecular FormulaC25H25ClF2N6O3S
Molecular Weight563.03 g/mol
Exact Mass562.14
IUPAC Name5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
SMILESCCN1CC[C@@H](Oc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc3n[nH]c(C)c23)[C@@H](F)C1
InChIInChI=1S/C25H25ClF2N6O3S/c1-3-34-11-10-20(19(28)13-34)37-25-22-14(2)31-32-24(22)29-23(30-25)15-4-7-17(8-5-15)33-38(35,36)21-12-16(26)6-9-18(21)27/h4-9,12,19-20,33H,3,10-11,13H2,1-2H3,(H,29,30,31,32)/t19-,20+/m0/s1
InChIKeyQGVNJSYVHMEDNU-VQTJNVASSA-N
XLogP4.73
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.03
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide 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 5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide (CID 164580869) is 5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide is CCN1CC[C@@H](Oc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc3n[nH]c(C)c23)[C@@H](F)C1.
What is the InChIKey of 5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
The InChIKey is QGVNJSYVHMEDNU-VQTJNVASSA-N. The full InChI is InChI=1S/C25H25ClF2N6O3S/c1-3-34-11-10-20(19(28)13-34)37-25-22-14(2)31-32-24(22)29-23(30-25)15-4-7-17(8-5-15)33-38(35,36)21-12-16(26)6-9-18(21)27/h4-9,12,19-20,33H,3,10-11,13H2,1-2H3,(H,29,30,31,32)/t19-,20+/m0/s1.
What are the key properties of 5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide?
5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 563.03 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[4-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 164580869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).