N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide

C25H21BrF2N4O4S — CID 155591817

IUPACN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)c1nn(C2CCCCO2)c2ncc(Br)cc12
InChIInChI=1S/C25H21BrF2N4O4S/c26-16-12-17-23(30-32(25(17)29-13-16)20-8-4-5-11-36-20)24(33)21-18(27)9-10-19(22(21)28)31-37(34,35)14-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,20,31H,4-5,8,11,14H2
InChIKeyBYTPUXIHTMUVJE-UHFFFAOYSA-N
MW591.43 g/mol
LogP5.34
Rot. Bonds7

About N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide

N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide (PubChem CID 155591817) has the molecular formula C25H21BrF2N4O4S and a molecular weight of 591.43 g/mol. Its IUPAC name is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide
PubChem CID155591817
Molecular FormulaC25H21BrF2N4O4S
Molecular Weight591.43 g/mol
Exact Mass590.04
IUPAC NameN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)c1nn(C2CCCCO2)c2ncc(Br)cc12
InChIInChI=1S/C25H21BrF2N4O4S/c26-16-12-17-23(30-32(25(17)29-13-16)20-8-4-5-11-36-20)24(33)21-18(27)9-10-19(22(21)28)31-37(34,35)14-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,20,31H,4-5,8,11,14H2
InChIKeyBYTPUXIHTMUVJE-UHFFFAOYSA-N
XLogP5.34
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.43
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide (CID 155591817) is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)c1nn(C2CCCCO2)c2ncc(Br)cc12.
What is the InChIKey of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?
The InChIKey is BYTPUXIHTMUVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrF2N4O4S/c26-16-12-17-23(30-32(25(17)29-13-16)20-8-4-5-11-36-20)24(33)21-18(27)9-10-19(22(21)28)31-37(34,35)14-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,20,31H,4-5,8,11,14H2.
What are the key properties of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?
N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide has a molecular weight of 591.43 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 155591817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).