N-(2,4-difluoro-3-((5-pyridin-3-yl-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)phenyl)ethanesulfonamide

C21H16F2N4O3S — CID 24180720

IUPACN-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CN=CC=C4)F
InChIInChI=1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)
InChIKeyILXJWLWSYAWJKZ-UHFFFAOYSA-N
MW442.40 g/mol
LogP2.70
Rot. Bonds6

About N-(2,4-difluoro-3-((5-pyridin-3-yl-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)phenyl)ethanesulfonamide

N-(2,4-difluoro-3-((5-pyridin-3-yl-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)phenyl)ethanesulfonamide (PubChem CID 24180720) has the molecular formula C21H16F2N4O3S and a molecular weight of 442.40 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-(2,4-difluoro-3-((5-pyridin-3-yl-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)phenyl)ethanesulfonamide
PubChem CID24180720
Molecular FormulaC21H16F2N4O3S
Molecular Weight442.40 g/mol
Exact Mass442.09
IUPAC NameN-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CN=CC=C4)F
InChIInChI=1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)
InChIKeyILXJWLWSYAWJKZ-UHFFFAOYSA-N
XLogP2.70
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity749

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluoro-3-((5-pyridin-3-yl-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)phenyl)ethanesulfonamide?
The IUPAC name of N-(2,4-difluoro-3-((5-pyridin-3-yl-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)phenyl)ethanesulfonamide (CID 24180720) is N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-(2,4-difluoro-3-((5-pyridin-3-yl-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)phenyl)ethanesulfonamide?
The canonical SMILES for N-(2,4-difluoro-3-((5-pyridin-3-yl-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)phenyl)ethanesulfonamide is CCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CN=CC=C4)F.
What is the InChIKey of N-(2,4-difluoro-3-((5-pyridin-3-yl-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)phenyl)ethanesulfonamide?
The InChIKey is ILXJWLWSYAWJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26).
What are the key properties of N-(2,4-difluoro-3-((5-pyridin-3-yl-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)phenyl)ethanesulfonamide?
N-(2,4-difluoro-3-((5-pyridin-3-yl-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)phenyl)ethanesulfonamide has a molecular weight of 442.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluoro-3-((5-pyridin-3-yl-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)phenyl)ethanesulfonamide is sourced from PubChem (CID 24180720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).