N-(4-fluorophenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H19FN4O3S — CID 71208209

IUPACN-(4-fluorophenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)Nc4ccc(F)cc4)c3n2)cc1
InChIInChI=1S/C22H19FN4O3S/c1-13(2)31(29,30)17-9-3-14(4-10-17)19-12-25-21-20(27-19)18(11-24-21)22(28)26-16-7-5-15(23)6-8-16/h3-13H,1-2H3,(H,24,25)(H,26,28)
InChIKeyKPBIZBQAMJTVRT-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.20
Rot. Bonds5

About N-(4-fluorophenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-(4-fluorophenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71208209) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71208209
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC NameN-(4-fluorophenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)Nc4ccc(F)cc4)c3n2)cc1
InChIInChI=1S/C22H19FN4O3S/c1-13(2)31(29,30)17-9-3-14(4-10-17)19-12-25-21-20(27-19)18(11-24-21)22(28)26-16-7-5-15(23)6-8-16/h3-13H,1-2H3,(H,24,25)(H,26,28)
InChIKeyKPBIZBQAMJTVRT-UHFFFAOYSA-N
XLogP4.20
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71208209) is N-(4-fluorophenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)Nc4ccc(F)cc4)c3n2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is KPBIZBQAMJTVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-13(2)31(29,30)17-9-3-14(4-10-17)19-12-25-21-20(27-19)18(11-24-21)22(28)26-16-7-5-15(23)6-8-16/h3-13H,1-2H3,(H,24,25)(H,26,28).
What are the key properties of N-(4-fluorophenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-(4-fluorophenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71208209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).