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

C25H26N4O5S — CID 71208491

IUPACN-[3-hydroxy-1-(3-hydroxyphenyl)propyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NC(CCO)c4cccc(O)c4)c3n2)cc1
InChIInChI=1S/C25H26N4O5S/c1-15(2)35(33,34)19-8-6-16(7-9-19)22-14-27-24-23(28-22)20(13-26-24)25(32)29-21(10-11-30)17-4-3-5-18(31)12-17/h3-9,12-15,21,30-31H,10-11H2,1-2H3,(H,26,27)(H,29,32)
InChIKeySHLGMCNALVECLK-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.37
Rot. Bonds8

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

N-[3-hydroxy-1-(3-hydroxyphenyl)propyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71208491) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is N-[3-hydroxy-1-(3-hydroxyphenyl)propyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-(3-hydroxyphenyl)propyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71208491
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC NameN-[3-hydroxy-1-(3-hydroxyphenyl)propyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NC(CCO)c4cccc(O)c4)c3n2)cc1
InChIInChI=1S/C25H26N4O5S/c1-15(2)35(33,34)19-8-6-16(7-9-19)22-14-27-24-23(28-22)20(13-26-24)25(32)29-21(10-11-30)17-4-3-5-18(31)12-17/h3-9,12-15,21,30-31H,10-11H2,1-2H3,(H,26,27)(H,29,32)
InChIKeySHLGMCNALVECLK-UHFFFAOYSA-N
XLogP3.37
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-(3-hydroxyphenyl)propyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[3-hydroxy-1-(3-hydroxyphenyl)propyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71208491) is N-[3-hydroxy-1-(3-hydroxyphenyl)propyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[3-hydroxy-1-(3-hydroxyphenyl)propyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[3-hydroxy-1-(3-hydroxyphenyl)propyl]-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)NC(CCO)c4cccc(O)c4)c3n2)cc1.
What is the InChIKey of N-[3-hydroxy-1-(3-hydroxyphenyl)propyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is SHLGMCNALVECLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-15(2)35(33,34)19-8-6-16(7-9-19)22-14-27-24-23(28-22)20(13-26-24)25(32)29-21(10-11-30)17-4-3-5-18(31)12-17/h3-9,12-15,21,30-31H,10-11H2,1-2H3,(H,26,27)(H,29,32).
What are the key properties of N-[3-hydroxy-1-(3-hydroxyphenyl)propyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[3-hydroxy-1-(3-hydroxyphenyl)propyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 3.37, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-(3-hydroxyphenyl)propyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71208491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).