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

C22H18F3N5O5S2 — CID 139369540

IUPAC4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-fluorobenzenesulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)c(F)c4)cc23)c1F
InChIInChI=1S/C22H18F3N5O5S2/c1-2-7-36(32,33)30-16-5-4-14(23)18(19(16)25)21(31)20-13-8-12(10-27-22(13)29-28-20)11-3-6-17(15(24)9-11)37(26,34)35/h3-6,8-10,30H,2,7H2,1H3,(H2,26,34,35)(H,27,28,29)
InChIKeyJQXMCUPFUFASOB-UHFFFAOYSA-N
MW553.54 g/mol
LogP3.07
Rot. Bonds8

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

4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-fluorobenzenesulfonamide (PubChem CID 139369540) has the molecular formula C22H18F3N5O5S2 and a molecular weight of 553.54 g/mol. Its IUPAC name is 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-fluorobenzenesulfonamide
PubChem CID139369540
Molecular FormulaC22H18F3N5O5S2
Molecular Weight553.54 g/mol
Exact Mass553.07
IUPAC Name4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-fluorobenzenesulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)c(F)c4)cc23)c1F
InChIInChI=1S/C22H18F3N5O5S2/c1-2-7-36(32,33)30-16-5-4-14(23)18(19(16)25)21(31)20-13-8-12(10-27-22(13)29-28-20)11-3-6-17(15(24)9-11)37(26,34)35/h3-6,8-10,30H,2,7H2,1H3,(H2,26,34,35)(H,27,28,29)
InChIKeyJQXMCUPFUFASOB-UHFFFAOYSA-N
XLogP3.07
TPSA164.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-fluorobenzenesulfonamide (CID 139369540) is 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-fluorobenzenesulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)c(F)c4)cc23)c1F.
What is the InChIKey of 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-fluorobenzenesulfonamide?
The InChIKey is JQXMCUPFUFASOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O5S2/c1-2-7-36(32,33)30-16-5-4-14(23)18(19(16)25)21(31)20-13-8-12(10-27-22(13)29-28-20)11-3-6-17(15(24)9-11)37(26,34)35/h3-6,8-10,30H,2,7H2,1H3,(H2,26,34,35)(H,27,28,29).
What are the key properties of 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-fluorobenzenesulfonamide?
4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-fluorobenzenesulfonamide has a molecular weight of 553.54 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 139369540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).