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

C21H14F2N8O3S — CID 139369567

IUPACN-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(-c5nn[nH]n5)cc4)cc23)c1F
InChIInChI=1S/C21H14F2N8O3S/c1-35(33,34)29-18-15(22)7-6-13(16(18)23)19(32)17-14-8-12(9-24-21(14)26-25-17)10-2-4-11(5-3-10)20-27-30-31-28-20/h2-9,29H,1H3,(H,24,25,26)(H,27,28,30,31)
InChIKeyJPOOFZHEFFRWOT-UHFFFAOYSA-N
MW496.46 g/mol
LogP2.69
Rot. Bonds6

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

N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide (PubChem CID 139369567) has the molecular formula C21H14F2N8O3S and a molecular weight of 496.46 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide
PubChem CID139369567
Molecular FormulaC21H14F2N8O3S
Molecular Weight496.46 g/mol
Exact Mass496.09
IUPAC NameN-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(-c5nn[nH]n5)cc4)cc23)c1F
InChIInChI=1S/C21H14F2N8O3S/c1-35(33,34)29-18-15(22)7-6-13(16(18)23)19(32)17-14-8-12(9-24-21(14)26-25-17)10-2-4-11(5-3-10)20-27-30-31-28-20/h2-9,29H,1H3,(H,24,25,26)(H,27,28,30,31)
InChIKeyJPOOFZHEFFRWOT-UHFFFAOYSA-N
XLogP2.69
TPSA159.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide (CID 139369567) is N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(-c5nn[nH]n5)cc4)cc23)c1F.
What is the InChIKey of N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide?
The InChIKey is JPOOFZHEFFRWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N8O3S/c1-35(33,34)29-18-15(22)7-6-13(16(18)23)19(32)17-14-8-12(9-24-21(14)26-25-17)10-2-4-11(5-3-10)20-27-30-31-28-20/h2-9,29H,1H3,(H,24,25,26)(H,27,28,30,31).
What are the key properties of N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide?
N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide has a molecular weight of 496.46 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 139369567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).