N-[4-[3-amino-4-(oxolan-3-yloxy)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide

C23H22FN5O5S — CID 155784196

IUPACN-[4-[3-amino-4-(oxolan-3-yloxy)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide
SMILESCOc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cc(OC4CCOC4)c4c(N)[nH]nc4n3)cc2)c1
InChIInChI=1S/C23H22FN5O5S/c1-32-15-6-7-17(24)20(10-15)35(30,31)29-14-4-2-13(3-5-14)18-11-19(34-16-8-9-33-12-16)21-22(25)27-28-23(21)26-18/h2-7,10-11,16,29H,8-9,12H2,1H3,(H3,25,26,27,28)
InChIKeyZMERATUTGQNHIR-UHFFFAOYSA-N
MW499.52 g/mol
LogP3.32
Rot. Bonds7

About N-[4-[3-amino-4-(oxolan-3-yloxy)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide

N-[4-[3-amino-4-(oxolan-3-yloxy)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide (PubChem CID 155784196) has the molecular formula C23H22FN5O5S and a molecular weight of 499.52 g/mol. Its IUPAC name is N-[4-[3-amino-4-(oxolan-3-yloxy)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-amino-4-(oxolan-3-yloxy)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide
PubChem CID155784196
Molecular FormulaC23H22FN5O5S
Molecular Weight499.52 g/mol
Exact Mass499.13
IUPAC NameN-[4-[3-amino-4-(oxolan-3-yloxy)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide
SMILESCOc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cc(OC4CCOC4)c4c(N)[nH]nc4n3)cc2)c1
InChIInChI=1S/C23H22FN5O5S/c1-32-15-6-7-17(24)20(10-15)35(30,31)29-14-4-2-13(3-5-14)18-11-19(34-16-8-9-33-12-16)21-22(25)27-28-23(21)26-18/h2-7,10-11,16,29H,8-9,12H2,1H3,(H3,25,26,27,28)
InChIKeyZMERATUTGQNHIR-UHFFFAOYSA-N
XLogP3.32
TPSA141.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-4-(oxolan-3-yloxy)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
The IUPAC name of N-[4-[3-amino-4-(oxolan-3-yloxy)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide (CID 155784196) is N-[4-[3-amino-4-(oxolan-3-yloxy)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[3-amino-4-(oxolan-3-yloxy)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-[3-amino-4-(oxolan-3-yloxy)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide is COc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cc(OC4CCOC4)c4c(N)[nH]nc4n3)cc2)c1.
What is the InChIKey of N-[4-[3-amino-4-(oxolan-3-yloxy)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
The InChIKey is ZMERATUTGQNHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O5S/c1-32-15-6-7-17(24)20(10-15)35(30,31)29-14-4-2-13(3-5-14)18-11-19(34-16-8-9-33-12-16)21-22(25)27-28-23(21)26-18/h2-7,10-11,16,29H,8-9,12H2,1H3,(H3,25,26,27,28).
What are the key properties of N-[4-[3-amino-4-(oxolan-3-yloxy)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
N-[4-[3-amino-4-(oxolan-3-yloxy)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide has a molecular weight of 499.52 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-amino-4-(oxolan-3-yloxy)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide is sourced from PubChem (CID 155784196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).