N-[2,4-difluoro-3-[[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-2,5-difluorobenzenesulfonamide

C23H14F4N4O3S — CID 123927643

IUPACN-[2,4-difluoro-3-[[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Cc2c[nH]c3ncc(-c4cnco4)cc23)c1F)c1cc(F)ccc1F
InChIInChI=1S/C23H14F4N4O3S/c24-14-1-2-18(26)21(7-14)35(32,33)31-19-4-3-17(25)16(22(19)27)5-12-8-29-23-15(12)6-13(9-30-23)20-10-28-11-34-20/h1-4,6-11,31H,5H2,(H,29,30)
InChIKeySRBBLONPGGSWDF-UHFFFAOYSA-N
MW502.45 g/mol
LogP5.17
Rot. Bonds6

About N-[2,4-difluoro-3-[[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-2,5-difluorobenzenesulfonamide

N-[2,4-difluoro-3-[[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 123927643) has the molecular formula C23H14F4N4O3S and a molecular weight of 502.45 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-2,5-difluorobenzenesulfonamide
PubChem CID123927643
Molecular FormulaC23H14F4N4O3S
Molecular Weight502.45 g/mol
Exact Mass502.07
IUPAC NameN-[2,4-difluoro-3-[[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Cc2c[nH]c3ncc(-c4cnco4)cc23)c1F)c1cc(F)ccc1F
InChIInChI=1S/C23H14F4N4O3S/c24-14-1-2-18(26)21(7-14)35(32,33)31-19-4-3-17(25)16(22(19)27)5-12-8-29-23-15(12)6-13(9-30-23)20-10-28-11-34-20/h1-4,6-11,31H,5H2,(H,29,30)
InChIKeySRBBLONPGGSWDF-UHFFFAOYSA-N
XLogP5.17
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2,4-difluoro-3-[[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-2,5-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-2,5-difluorobenzenesulfonamide (CID 123927643) is N-[2,4-difluoro-3-[[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-2,5-difluorobenzenesulfonamide is O=S(=O)(Nc1ccc(F)c(Cc2c[nH]c3ncc(-c4cnco4)cc23)c1F)c1cc(F)ccc1F.
What is the InChIKey of N-[2,4-difluoro-3-[[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is SRBBLONPGGSWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N4O3S/c24-14-1-2-18(26)21(7-14)35(32,33)31-19-4-3-17(25)16(22(19)27)5-12-8-29-23-15(12)6-13(9-30-23)20-10-28-11-34-20/h1-4,6-11,31H,5H2,(H,29,30).
What are the key properties of N-[2,4-difluoro-3-[[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-2,5-difluorobenzenesulfonamide?
N-[2,4-difluoro-3-[[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 502.45 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 123927643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).