N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C24H22N4O5S — CID 71208578

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NCc4ccc5c(c4)OCO5)c3n2)cc1
InChIInChI=1S/C24H22N4O5S/c1-14(2)34(30,31)17-6-4-16(5-7-17)19-12-26-23-22(28-19)18(11-25-23)24(29)27-10-15-3-8-20-21(9-15)33-13-32-20/h3-9,11-12,14H,10,13H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyFCTMYFHEDSTHGE-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.47
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71208578) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71208578
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NCc4ccc5c(c4)OCO5)c3n2)cc1
InChIInChI=1S/C24H22N4O5S/c1-14(2)34(30,31)17-6-4-16(5-7-17)19-12-26-23-22(28-19)18(11-25-23)24(29)27-10-15-3-8-20-21(9-15)33-13-32-20/h3-9,11-12,14H,10,13H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyFCTMYFHEDSTHGE-UHFFFAOYSA-N
XLogP3.47
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71208578) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-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)NCc4ccc5c(c4)OCO5)c3n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is FCTMYFHEDSTHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-14(2)34(30,31)17-6-4-16(5-7-17)19-12-26-23-22(28-19)18(11-25-23)24(29)27-10-15-3-8-20-21(9-15)33-13-32-20/h3-9,11-12,14H,10,13H2,1-2H3,(H,25,26)(H,27,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71208578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).