3-amino-6-(4-methylsulfonylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrazine-2-carboxamide

C19H16N6O3S — CID 46833440

IUPAC3-amino-6-(4-methylsulfonylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrazine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccc4cc[nH]c4n3)n2)cc1
InChIInChI=1S/C19H16N6O3S/c1-29(27,28)13-5-2-11(3-6-13)14-10-22-17(20)16(23-14)19(26)25-15-7-4-12-8-9-21-18(12)24-15/h2-10H,1H3,(H2,20,22)(H2,21,24,25,26)
InChIKeyJKIFWHCYOFTKND-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.26
Rot. Bonds4

About 3-amino-6-(4-methylsulfonylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrazine-2-carboxamide

3-amino-6-(4-methylsulfonylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrazine-2-carboxamide (PubChem CID 46833440) has the molecular formula C19H16N6O3S and a molecular weight of 408.44 g/mol. Its IUPAC name is 3-amino-6-(4-methylsulfonylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(4-methylsulfonylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrazine-2-carboxamide
PubChem CID46833440
Molecular FormulaC19H16N6O3S
Molecular Weight408.44 g/mol
Exact Mass408.10
IUPAC Name3-amino-6-(4-methylsulfonylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrazine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccc4cc[nH]c4n3)n2)cc1
InChIInChI=1S/C19H16N6O3S/c1-29(27,28)13-5-2-11(3-6-13)14-10-22-17(20)16(23-14)19(26)25-15-7-4-12-8-9-21-18(12)24-15/h2-10H,1H3,(H2,20,22)(H2,21,24,25,26)
InChIKeyJKIFWHCYOFTKND-UHFFFAOYSA-N
XLogP2.26
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-methylsulfonylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(4-methylsulfonylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrazine-2-carboxamide (CID 46833440) is 3-amino-6-(4-methylsulfonylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(4-methylsulfonylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(4-methylsulfonylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrazine-2-carboxamide is CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccc4cc[nH]c4n3)n2)cc1.
What is the InChIKey of 3-amino-6-(4-methylsulfonylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrazine-2-carboxamide?
The InChIKey is JKIFWHCYOFTKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3S/c1-29(27,28)13-5-2-11(3-6-13)14-10-22-17(20)16(23-14)19(26)25-15-7-4-12-8-9-21-18(12)24-15/h2-10H,1H3,(H2,20,22)(H2,21,24,25,26).
What are the key properties of 3-amino-6-(4-methylsulfonylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrazine-2-carboxamide?
3-amino-6-(4-methylsulfonylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrazine-2-carboxamide has a molecular weight of 408.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-methylsulfonylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 46833440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).