2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide

C21H16F4N4O2S — CID 90313731

IUPAC2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1)C(F)(F)F
InChIInChI=1S/C21H16F4N4O2S/c1-12(21(23,24)25)29-32(30,31)19-5-3-2-4-14(19)13-6-7-15(16(22)10-13)18-11-27-20-17(28-18)8-9-26-20/h2-12,29H,1H3,(H,26,27)
InChIKeyCUCQLEUDYVOJBN-UHFFFAOYSA-N
MW464.44 g/mol
LogP4.66
Rot. Bonds5

About 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide

2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide (PubChem CID 90313731) has the molecular formula C21H16F4N4O2S and a molecular weight of 464.44 g/mol. Its IUPAC name is 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide
PubChem CID90313731
Molecular FormulaC21H16F4N4O2S
Molecular Weight464.44 g/mol
Exact Mass464.09
IUPAC Name2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1)C(F)(F)F
InChIInChI=1S/C21H16F4N4O2S/c1-12(21(23,24)25)29-32(30,31)19-5-3-2-4-14(19)13-6-7-15(16(22)10-13)18-11-27-20-17(28-18)8-9-26-20/h2-12,29H,1H3,(H,26,27)
InChIKeyCUCQLEUDYVOJBN-UHFFFAOYSA-N
XLogP4.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide?
The IUPAC name of 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide (CID 90313731) is 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide is CC(NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1)C(F)(F)F.
What is the InChIKey of 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide?
The InChIKey is CUCQLEUDYVOJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O2S/c1-12(21(23,24)25)29-32(30,31)19-5-3-2-4-14(19)13-6-7-15(16(22)10-13)18-11-27-20-17(28-18)8-9-26-20/h2-12,29H,1H3,(H,26,27).
What are the key properties of 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide?
2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide has a molecular weight of 464.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 90313731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).