N-[3-[2-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C22H17ClF2N4O3S — CID 44538979

IUPACN-[3-[2-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)nc23)c1F
InChIInChI=1S/C22H17ClF2N4O3S/c1-2-9-33(31,32)29-16-8-7-15(24)18(19(16)25)21(30)14-10-26-22-20(14)28-17(11-27-22)12-3-5-13(23)6-4-12/h3-8,10-11,29H,2,9H2,1H3,(H,26,27)
InChIKeyGEAGXJYSUPKZHP-UHFFFAOYSA-N
MW490.92 g/mol
LogP4.94
Rot. Bonds7

About N-[3-[2-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[2-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 44538979) has the molecular formula C22H17ClF2N4O3S and a molecular weight of 490.92 g/mol. Its IUPAC name is N-[3-[2-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID44538979
Molecular FormulaC22H17ClF2N4O3S
Molecular Weight490.92 g/mol
Exact Mass490.07
IUPAC NameN-[3-[2-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)nc23)c1F
InChIInChI=1S/C22H17ClF2N4O3S/c1-2-9-33(31,32)29-16-8-7-15(24)18(19(16)25)21(30)14-10-26-22-20(14)28-17(11-27-22)12-3-5-13(23)6-4-12/h3-8,10-11,29H,2,9H2,1H3,(H,26,27)
InChIKeyGEAGXJYSUPKZHP-UHFFFAOYSA-N
XLogP4.94
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 44538979) is N-[3-[2-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)nc23)c1F.
What is the InChIKey of N-[3-[2-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is GEAGXJYSUPKZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4O3S/c1-2-9-33(31,32)29-16-8-7-15(24)18(19(16)25)21(30)14-10-26-22-20(14)28-17(11-27-22)12-3-5-13(23)6-4-12/h3-8,10-11,29H,2,9H2,1H3,(H,26,27).
What are the key properties of N-[3-[2-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[2-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 490.92 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 44538979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).