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

C20H18N4O3S — CID 71208265

IUPACN-(cyclobutadienyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NC4=CC=C4)c3n2)cc1
InChIInChI=1S/C20H18N4O3S/c1-12(2)28(26,27)15-8-6-13(7-9-15)17-11-22-19-18(24-17)16(10-21-19)20(25)23-14-4-3-5-14/h3-12H,1-2H3,(H,21,22)(H,23,25)
InChIKeyWSXHFPCKVBAONC-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.99
Rot. Bonds5

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

N-(cyclobutadienyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71208265) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-(cyclobutadienyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(cyclobutadienyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71208265
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-(cyclobutadienyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NC4=CC=C4)c3n2)cc1
InChIInChI=1S/C20H18N4O3S/c1-12(2)28(26,27)15-8-6-13(7-9-15)17-11-22-19-18(24-17)16(10-21-19)20(25)23-14-4-3-5-14/h3-12H,1-2H3,(H,21,22)(H,23,25)
InChIKeyWSXHFPCKVBAONC-UHFFFAOYSA-N
XLogP2.99
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclobutadienyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-(cyclobutadienyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71208265) is N-(cyclobutadienyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-(cyclobutadienyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-(cyclobutadienyl)-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)NC4=CC=C4)c3n2)cc1.
What is the InChIKey of N-(cyclobutadienyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is WSXHFPCKVBAONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-12(2)28(26,27)15-8-6-13(7-9-15)17-11-22-19-18(24-17)16(10-21-19)20(25)23-14-4-3-5-14/h3-12H,1-2H3,(H,21,22)(H,23,25).
What are the key properties of N-(cyclobutadienyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-(cyclobutadienyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutadienyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71208265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).