N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide

C24H21F2N5O6S2 — CID 139369564

IUPACN-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(=O)(=O)NC(C)=O)cc4)cc23)c1F
InChIInChI=1S/C24H21F2N5O6S2/c1-3-10-38(34,35)31-19-9-8-18(25)20(21(19)26)23(33)22-17-11-15(12-27-24(17)29-28-22)14-4-6-16(7-5-14)39(36,37)30-13(2)32/h4-9,11-12,31H,3,10H2,1-2H3,(H,30,32)(H,27,28,29)
InChIKeyJJBXWQIIJMPFIK-UHFFFAOYSA-N
MW577.59 g/mol
LogP3.11
Rot. Bonds9

About N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide

N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide (PubChem CID 139369564) has the molecular formula C24H21F2N5O6S2 and a molecular weight of 577.59 g/mol. Its IUPAC name is N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide
PubChem CID139369564
Molecular FormulaC24H21F2N5O6S2
Molecular Weight577.59 g/mol
Exact Mass577.09
IUPAC NameN-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(=O)(=O)NC(C)=O)cc4)cc23)c1F
InChIInChI=1S/C24H21F2N5O6S2/c1-3-10-38(34,35)31-19-9-8-18(25)20(21(19)26)23(33)22-17-11-15(12-27-24(17)29-28-22)14-4-6-16(7-5-14)39(36,37)30-13(2)32/h4-9,11-12,31H,3,10H2,1-2H3,(H,30,32)(H,27,28,29)
InChIKeyJJBXWQIIJMPFIK-UHFFFAOYSA-N
XLogP3.11
TPSA168.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.59
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide (CID 139369564) is N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(=O)(=O)NC(C)=O)cc4)cc23)c1F.
What is the InChIKey of N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide?
The InChIKey is JJBXWQIIJMPFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O6S2/c1-3-10-38(34,35)31-19-9-8-18(25)20(21(19)26)23(33)22-17-11-15(12-27-24(17)29-28-22)14-4-6-16(7-5-14)39(36,37)30-13(2)32/h4-9,11-12,31H,3,10H2,1-2H3,(H,30,32)(H,27,28,29).
What are the key properties of N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide?
N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide has a molecular weight of 577.59 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]sulfonylacetamide is sourced from PubChem (CID 139369564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).