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

C22H21N5O3S — CID 71208109

IUPAC2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NCc4ccncc4)c3n2)cc1
InChIInChI=1S/C22H21N5O3S/c1-14(2)31(29,30)17-5-3-16(4-6-17)19-13-25-21-20(27-19)18(12-24-21)22(28)26-11-15-7-9-23-10-8-15/h3-10,12-14H,11H2,1-2H3,(H,24,25)(H,26,28)
InChIKeyDMJCUEHIYMKGPJ-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.13
Rot. Bonds6

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

2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71208109) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71208109
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NCc4ccncc4)c3n2)cc1
InChIInChI=1S/C22H21N5O3S/c1-14(2)31(29,30)17-5-3-16(4-6-17)19-13-25-21-20(27-19)18(12-24-21)22(28)26-11-15-7-9-23-10-8-15/h3-10,12-14H,11H2,1-2H3,(H,24,25)(H,26,28)
InChIKeyDMJCUEHIYMKGPJ-UHFFFAOYSA-N
XLogP3.13
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71208109) is 2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NCc4ccncc4)c3n2)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is DMJCUEHIYMKGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-14(2)31(29,30)17-5-3-16(4-6-17)19-13-25-21-20(27-19)18(12-24-21)22(28)26-11-15-7-9-23-10-8-15/h3-10,12-14H,11H2,1-2H3,(H,24,25)(H,26,28).
What are the key properties of 2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 435.51 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71208109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).