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

C20H15F2N5O5S2 — CID 139369708

IUPAC4-[3-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
SMILESCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIInChI=1S/C20H15F2N5O5S2/c1-33(29,30)27-15-7-6-14(21)16(17(15)22)19(28)18-13-8-11(9-24-20(13)26-25-18)10-2-4-12(5-3-10)34(23,31)32/h2-9,27H,1H3,(H2,23,31,32)(H,24,25,26)
InChIKeyXCQCRRGZNKPGOU-UHFFFAOYSA-N
MW507.50 g/mol
LogP2.15
Rot. Bonds6

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

4-[3-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide (PubChem CID 139369708) has the molecular formula C20H15F2N5O5S2 and a molecular weight of 507.50 g/mol. Its IUPAC name is 4-[3-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
PubChem CID139369708
Molecular FormulaC20H15F2N5O5S2
Molecular Weight507.50 g/mol
Exact Mass507.05
IUPAC Name4-[3-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
SMILESCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIInChI=1S/C20H15F2N5O5S2/c1-33(29,30)27-15-7-6-14(21)16(17(15)22)19(28)18-13-8-11(9-24-20(13)26-25-18)10-2-4-12(5-3-10)34(23,31)32/h2-9,27H,1H3,(H2,23,31,32)(H,24,25,26)
InChIKeyXCQCRRGZNKPGOU-UHFFFAOYSA-N
XLogP2.15
TPSA164.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 52.15
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-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide (CID 139369708) is 4-[3-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide is CS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F.
What is the InChIKey of 4-[3-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The InChIKey is XCQCRRGZNKPGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O5S2/c1-33(29,30)27-15-7-6-14(21)16(17(15)22)19(28)18-13-8-11(9-24-20(13)26-25-18)10-2-4-12(5-3-10)34(23,31)32/h2-9,27H,1H3,(H2,23,31,32)(H,24,25,26).
What are the key properties of 4-[3-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
4-[3-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide has a molecular weight of 507.50 g/mol, XLogP of 2.15, 6 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-(methanesulfonamido)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide is sourced from PubChem (CID 139369708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).