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

C24H24N4O4S — CID 71208626

IUPACN-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NCc4ccccc4CO)c3n2)cc1
InChIInChI=1S/C24H24N4O4S/c1-15(2)33(31,32)19-9-7-16(8-10-19)21-13-26-23-22(28-21)20(12-25-23)24(30)27-11-17-5-3-4-6-18(17)14-29/h3-10,12-13,15,29H,11,14H2,1-2H3,(H,25,26)(H,27,30)
InChIKeyOBMGACLVHPHBSN-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.23
Rot. Bonds7

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

N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71208626) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71208626
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC NameN-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NCc4ccccc4CO)c3n2)cc1
InChIInChI=1S/C24H24N4O4S/c1-15(2)33(31,32)19-9-7-16(8-10-19)21-13-26-23-22(28-21)20(12-25-23)24(30)27-11-17-5-3-4-6-18(17)14-29/h3-10,12-13,15,29H,11,14H2,1-2H3,(H,25,26)(H,27,30)
InChIKeyOBMGACLVHPHBSN-UHFFFAOYSA-N
XLogP3.23
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71208626) is N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[[2-(hydroxymethyl)phenyl]methyl]-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)NCc4ccccc4CO)c3n2)cc1.
What is the InChIKey of N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is OBMGACLVHPHBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-15(2)33(31,32)19-9-7-16(8-10-19)21-13-26-23-22(28-21)20(12-25-23)24(30)27-11-17-5-3-4-6-18(17)14-29/h3-10,12-13,15,29H,11,14H2,1-2H3,(H,25,26)(H,27,30).
What are the key properties of N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71208626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).