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

C25H25ClN4O3S — CID 71208074

IUPACN-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc12
InChIInChI=1S/C25H25ClN4O3S/c1-15(2)34(32,33)20-10-8-17(9-11-20)22-14-28-24-23(29-22)21(13-27-24)25(31)30(4)16(3)18-6-5-7-19(26)12-18/h5-16H,1-4H3,(H,27,28)
InChIKeyMAKZNPRHHSMDAB-UHFFFAOYSA-N
MW497.02 g/mol
LogP5.29
Rot. Bonds6

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

N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71208074) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71208074
Molecular FormulaC25H25ClN4O3S
Molecular Weight497.02 g/mol
Exact Mass496.13
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc12
InChIInChI=1S/C25H25ClN4O3S/c1-15(2)34(32,33)20-10-8-17(9-11-20)22-14-28-24-23(29-22)21(13-27-24)25(31)30(4)16(3)18-6-5-7-19(26)12-18/h5-16H,1-4H3,(H,27,28)
InChIKeyMAKZNPRHHSMDAB-UHFFFAOYSA-N
XLogP5.29
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71208074) is N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(c1cccc(Cl)c1)N(C)C(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc12.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is MAKZNPRHHSMDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c1-15(2)34(32,33)20-10-8-17(9-11-20)22-14-28-24-23(29-22)21(13-27-24)25(31)30(4)16(3)18-6-5-7-19(26)12-18/h5-16H,1-4H3,(H,27,28).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 497.02 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71208074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).