N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]ethanesulfonamide

C22H16F2N8O3S — CID 139386557

IUPACN-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C5N=NN=N5)cc4)cc23)c1F
InChIInChI=1S/C22H16F2N8O3S/c1-2-36(34,35)30-19-16(23)8-7-14(17(19)24)20(33)18-15-9-13(10-25-22(15)27-26-18)11-3-5-12(6-4-11)21-28-31-32-29-21/h3-10,21,30H,2H2,1H3,(H,25,26,27)
InChIKeyXRUKOBSQVLMZOY-UHFFFAOYSA-N
MW510.49 g/mol
LogP4.73
Rot. Bonds7

About N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]ethanesulfonamide

N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]ethanesulfonamide (PubChem CID 139386557) has the molecular formula C22H16F2N8O3S and a molecular weight of 510.49 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]ethanesulfonamide
PubChem CID139386557
Molecular FormulaC22H16F2N8O3S
Molecular Weight510.49 g/mol
Exact Mass510.10
IUPAC NameN-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C5N=NN=N5)cc4)cc23)c1F
InChIInChI=1S/C22H16F2N8O3S/c1-2-36(34,35)30-19-16(23)8-7-14(17(19)24)20(33)18-15-9-13(10-25-22(15)27-26-18)11-3-5-12(6-4-11)21-28-31-32-29-21/h3-10,21,30H,2H2,1H3,(H,25,26,27)
InChIKeyXRUKOBSQVLMZOY-UHFFFAOYSA-N
XLogP4.73
TPSA154.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]ethanesulfonamide (CID 139386557) is N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(C5N=NN=N5)cc4)cc23)c1F.
What is the InChIKey of N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]ethanesulfonamide?
The InChIKey is XRUKOBSQVLMZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N8O3S/c1-2-36(34,35)30-19-16(23)8-7-14(17(19)24)20(33)18-15-9-13(10-25-22(15)27-26-18)11-3-5-12(6-4-11)21-28-31-32-29-21/h3-10,21,30H,2H2,1H3,(H,25,26,27).
What are the key properties of N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]ethanesulfonamide?
N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]ethanesulfonamide has a molecular weight of 510.49 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-3-[5-[4-(5H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 139386557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).