N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide

C27H18F2N8O3S — CID 139369670

IUPACN-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide
SMILESO=C(c1ccc(F)c(NS(=O)(=O)Cc2ccccc2)c1F)c1[nH]nc2ncc(-c3ccc(-c4nn[nH]n4)cc3)cc12
InChIInChI=1S/C27H18F2N8O3S/c28-21-11-10-19(22(29)24(21)35-41(39,40)14-15-4-2-1-3-5-15)25(38)23-20-12-18(13-30-27(20)32-31-23)16-6-8-17(9-7-16)26-33-36-37-34-26/h1-13,35H,14H2,(H,30,31,32)(H,33,34,36,37)
InChIKeyAGNQNJJFSOHTGW-UHFFFAOYSA-N
MW572.56 g/mol
LogP4.26
Rot. Bonds8

About N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide

N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide (PubChem CID 139369670) has the molecular formula C27H18F2N8O3S and a molecular weight of 572.56 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]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide
PubChem CID139369670
Molecular FormulaC27H18F2N8O3S
Molecular Weight572.56 g/mol
Exact Mass572.12
IUPAC NameN-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide
SMILESO=C(c1ccc(F)c(NS(=O)(=O)Cc2ccccc2)c1F)c1[nH]nc2ncc(-c3ccc(-c4nn[nH]n4)cc3)cc12
InChIInChI=1S/C27H18F2N8O3S/c28-21-11-10-19(22(29)24(21)35-41(39,40)14-15-4-2-1-3-5-15)25(38)23-20-12-18(13-30-27(20)32-31-23)16-6-8-17(9-7-16)26-33-36-37-34-26/h1-13,35H,14H2,(H,30,31,32)(H,33,34,36,37)
InChIKeyAGNQNJJFSOHTGW-UHFFFAOYSA-N
XLogP4.26
TPSA159.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.56
LogP ≤ 54.26
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]-1-phenylmethanesulfonamide?
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]-1-phenylmethanesulfonamide (CID 139369670) is N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide.
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]-1-phenylmethanesulfonamide?
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]-1-phenylmethanesulfonamide is O=C(c1ccc(F)c(NS(=O)(=O)Cc2ccccc2)c1F)c1[nH]nc2ncc(-c3ccc(-c4nn[nH]n4)cc3)cc12.
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]-1-phenylmethanesulfonamide?
The InChIKey is AGNQNJJFSOHTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N8O3S/c28-21-11-10-19(22(29)24(21)35-41(39,40)14-15-4-2-1-3-5-15)25(38)23-20-12-18(13-30-27(20)32-31-23)16-6-8-17(9-7-16)26-33-36-37-34-26/h1-13,35H,14H2,(H,30,31,32)(H,33,34,36,37).
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]-1-phenylmethanesulfonamide?
N-[2,6-difluoro-3-[5-[4-(2H-tetrazol-5-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 572.56 g/mol, XLogP of 4.26, 8 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]-1-phenylmethanesulfonamide is sourced from PubChem (CID 139369670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).