N-[2,4-difluoro-3-[(4-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide

C20H16F3N5O4S — CID 164593242

IUPACN-[2,4-difluoro-3-[(4-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(F)cc1S(=O)(=O)Nc1ccc(F)c(COc2cnc3[nH]ncc3c2C)c1F
InChIInChI=1S/C20H16F3N5O4S/c1-10-12-7-26-27-19(12)24-8-16(10)32-9-13-14(22)3-4-15(18(13)23)28-33(29,30)17-5-11(21)6-25-20(17)31-2/h3-8,28H,9H2,1-2H3,(H,24,26,27)
InChIKeyVUXBMOAEJLKFSW-UHFFFAOYSA-N
MW479.44 g/mol
LogP3.47
Rot. Bonds7

About N-[2,4-difluoro-3-[(4-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide

N-[2,4-difluoro-3-[(4-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide (PubChem CID 164593242) has the molecular formula C20H16F3N5O4S and a molecular weight of 479.44 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[(4-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[(4-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
PubChem CID164593242
Molecular FormulaC20H16F3N5O4S
Molecular Weight479.44 g/mol
Exact Mass479.09
IUPAC NameN-[2,4-difluoro-3-[(4-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(F)cc1S(=O)(=O)Nc1ccc(F)c(COc2cnc3[nH]ncc3c2C)c1F
InChIInChI=1S/C20H16F3N5O4S/c1-10-12-7-26-27-19(12)24-8-16(10)32-9-13-14(22)3-4-15(18(13)23)28-33(29,30)17-5-11(21)6-25-20(17)31-2/h3-8,28H,9H2,1-2H3,(H,24,26,27)
InChIKeyVUXBMOAEJLKFSW-UHFFFAOYSA-N
XLogP3.47
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
CID 171465818
N-[3,5-difluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]-2-pyridinyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
CID 171465695
N-[3-[[3-(1,1-difluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
CID 171465839
6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-7-fluoro-2H-indazole-3-carboxamide
CID 167251058
5-chloro-N-[2,4-difluoro-3-(imidazo[1,5-b]pyridazin-3-yloxymethyl)phenyl]-2-methoxypyridine-3-sulfonamide
CID 164593358
5-chloro-N-[2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 171465893
5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 164593347
6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-N-[3-(dimethylamino)propyl]-7-fluoro-2H-indazole-3-carboxamide
CID 167251218
5-chloro-N-[3-[[4-cyano-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
CID 171465916
6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-7-fluoro-N-[3-hydroxy-2-(hydroxymethyl)propyl]-2H-indazole-3-carboxamide
CID 167251230
N-[3-(3-amino-1H-indazol-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 156833302
N-[4-chloro-2-fluoro-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methylpyridine-3-sulfonamide
CID 164593426

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[(4-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[(4-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide (CID 164593242) is N-[2,4-difluoro-3-[(4-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[(4-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[(4-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide is COc1ncc(F)cc1S(=O)(=O)Nc1ccc(F)c(COc2cnc3[nH]ncc3c2C)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[(4-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide?
The InChIKey is VUXBMOAEJLKFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O4S/c1-10-12-7-26-27-19(12)24-8-16(10)32-9-13-14(22)3-4-15(18(13)23)28-33(29,30)17-5-11(21)6-25-20(17)31-2/h3-8,28H,9H2,1-2H3,(H,24,26,27).
What are the key properties of N-[2,4-difluoro-3-[(4-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide?
N-[2,4-difluoro-3-[(4-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide has a molecular weight of 479.44 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[(4-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 164593242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).