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

C20H16ClF2N5O3S — CID 164593426

IUPACN-[4-chloro-2-fluoro-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methylpyridine-3-sulfonamide
SMILESCc1ncc(F)cc1S(=O)(=O)Nc1ccc(Cl)c(COc2cnc3n[nH]c(C)c3c2)c1F
InChIInChI=1S/C20H16ClF2N5O3S/c1-10-14-6-13(8-25-20(14)27-26-10)31-9-15-16(21)3-4-17(19(15)23)28-32(29,30)18-5-12(22)7-24-11(18)2/h3-8,28H,9H2,1-2H3,(H,25,26,27)
InChIKeyXVWTVLIHERYOQW-UHFFFAOYSA-N
MW479.90 g/mol
LogP4.28
Rot. Bonds6

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

N-[4-chloro-2-fluoro-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methylpyridine-3-sulfonamide (PubChem CID 164593426) has the molecular formula C20H16ClF2N5O3S and a molecular weight of 479.90 g/mol. Its IUPAC name is N-[4-chloro-2-fluoro-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-fluoro-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methylpyridine-3-sulfonamide
PubChem CID164593426
Molecular FormulaC20H16ClF2N5O3S
Molecular Weight479.90 g/mol
Exact Mass479.06
IUPAC NameN-[4-chloro-2-fluoro-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methylpyridine-3-sulfonamide
SMILESCc1ncc(F)cc1S(=O)(=O)Nc1ccc(Cl)c(COc2cnc3n[nH]c(C)c3c2)c1F
InChIInChI=1S/C20H16ClF2N5O3S/c1-10-14-6-13(8-25-20(14)27-26-10)31-9-15-16(21)3-4-17(19(15)23)28-32(29,30)18-5-12(22)7-24-11(18)2/h3-8,28H,9H2,1-2H3,(H,25,26,27)
InChIKeyXVWTVLIHERYOQW-UHFFFAOYSA-N
XLogP4.28
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.90
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-difluoro-N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]aniline;5-fluoro-2,3-dimethylpyridine;formaldehyde
CID 164593621
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-[2,4-difluoro-3-[(4-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
CID 164593242
6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)sulfonylamino]phenyl]-7-fluoro-2H-indazole-3-carboxamide
CID 167251453
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-[[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
5-chloro-N-[2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 171465893
1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone
CID 148803015
5-chloro-N-[2,4-difluoro-3-(imidazo[1,5-b]pyridazin-3-yloxymethyl)phenyl]-2-methoxypyridine-3-sulfonamide
CID 164593358
2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline
CID 164593545
6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-7-fluoro-2H-indazole-3-carboxamide
CID 167251058
N-[3-(3-amino-1H-indazol-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 156833302

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-fluoro-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methylpyridine-3-sulfonamide?
The IUPAC name of 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) is N-[4-chloro-2-fluoro-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methylpyridine-3-sulfonamide.
What is the SMILES notation for N-[4-chloro-2-fluoro-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methylpyridine-3-sulfonamide?
The canonical SMILES for N-[4-chloro-2-fluoro-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methylpyridine-3-sulfonamide is Cc1ncc(F)cc1S(=O)(=O)Nc1ccc(Cl)c(COc2cnc3n[nH]c(C)c3c2)c1F.
What is the InChIKey of N-[4-chloro-2-fluoro-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methylpyridine-3-sulfonamide?
The InChIKey is XVWTVLIHERYOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N5O3S/c1-10-14-6-13(8-25-20(14)27-26-10)31-9-15-16(21)3-4-17(19(15)23)28-32(29,30)18-5-12(22)7-24-11(18)2/h3-8,28H,9H2,1-2H3,(H,25,26,27).
What are the key properties of N-[4-chloro-2-fluoro-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methylpyridine-3-sulfonamide?
N-[4-chloro-2-fluoro-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methylpyridine-3-sulfonamide has a molecular weight of 479.90 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-fluoro-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methylpyridine-3-sulfonamide is sourced from PubChem (CID 164593426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).