5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide

C21H17ClF2N4O3S — CID 164593347

IUPAC5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(CCc2cnc3[nH]ccc3c2)c1F
InChIInChI=1S/C21H17ClF2N4O3S/c1-31-21-18(9-14(22)11-27-21)32(29,30)28-17-5-4-16(23)15(19(17)24)3-2-12-8-13-6-7-25-20(13)26-10-12/h4-11,28H,2-3H2,1H3,(H,25,26)
InChIKeyXDIFHPGCZDRHOX-UHFFFAOYSA-N
MW478.91 g/mol
LogP4.48
Rot. Bonds7

About 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 164593347) has the molecular formula C21H17ClF2N4O3S and a molecular weight of 478.91 g/mol. Its IUPAC name is 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide
PubChem CID164593347
Molecular FormulaC21H17ClF2N4O3S
Molecular Weight478.91 g/mol
Exact Mass478.07
IUPAC Name5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(CCc2cnc3[nH]ccc3c2)c1F
InChIInChI=1S/C21H17ClF2N4O3S/c1-31-21-18(9-14(22)11-27-21)32(29,30)28-17-5-4-16(23)15(19(17)24)3-2-12-8-13-6-7-25-20(13)26-10-12/h4-11,28H,2-3H2,1H3,(H,25,26)
InChIKeyXDIFHPGCZDRHOX-UHFFFAOYSA-N
XLogP4.48
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(8-aminoimidazo[1,2-a]pyrazin-3-yl)ethyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 164593334
5-[2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]ethyl]-1-[(4-methoxyphenyl)methyl]-N-methylpyrazole-3-carboxamide
CID 171465914
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
N-[3-(3-amino-1H-indazol-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 156833302
5-chloro-N-[2-fluoro-3-[7-fluoro-3-(1H-imidazol-2-yl)-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 155206667
5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 156832891
N-[3-[2-(2-amino-4-pyridin-4-ylpyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 177211869
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
N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 164934668
N-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 164593971
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]imidazo[1,5-a]pyrazine-1-carboxylic acid
CID 164594009

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide (CID 164593347) is 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(CCc2cnc3[nH]ccc3c2)c1F.
What is the InChIKey of 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is XDIFHPGCZDRHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O3S/c1-31-21-18(9-14(22)11-27-21)32(29,30)28-17-5-4-16(23)15(19(17)24)3-2-12-8-13-6-7-25-20(13)26-10-12/h4-11,28H,2-3H2,1H3,(H,25,26).
What are the key properties of 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 478.91 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2,4-difluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 164593347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).