N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

C22H16F4N4O4S — CID 66613981

IUPACN-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(F)c(OCC(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C22H16F4N4O4S/c23-18-6-5-17(8-19(18)34-12-22(24,25)26)35(32,33)16-3-1-13(2-4-16)9-28-21(31)15-7-14-11-29-30-20(14)27-10-15/h1-8,10-11H,9,12H2,(H,28,31)(H,27,29,30)
InChIKeyVGBAJUFYWSVLTM-UHFFFAOYSA-N
MW508.45 g/mol
LogP3.80
Rot. Bonds7

About N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 66613981) has the molecular formula C22H16F4N4O4S and a molecular weight of 508.45 g/mol. Its IUPAC name is N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID66613981
Molecular FormulaC22H16F4N4O4S
Molecular Weight508.45 g/mol
Exact Mass508.08
IUPAC NameN-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(F)c(OCC(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C22H16F4N4O4S/c23-18-6-5-17(8-19(18)34-12-22(24,25)26)35(32,33)16-3-1-13(2-4-16)9-28-21(31)15-7-14-11-29-30-20(14)27-10-15/h1-8,10-11H,9,12H2,(H,28,31)(H,27,29,30)
InChIKeyVGBAJUFYWSVLTM-UHFFFAOYSA-N
XLogP3.80
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 66613981) is N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2ccc(F)c(OCC(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1.
What is the InChIKey of N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is VGBAJUFYWSVLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O4S/c23-18-6-5-17(8-19(18)34-12-22(24,25)26)35(32,33)16-3-1-13(2-4-16)9-28-21(31)15-7-14-11-29-30-20(14)27-10-15/h1-8,10-11H,9,12H2,(H,28,31)(H,27,29,30).
What are the key properties of N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 508.45 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 66613981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).