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

C26H28N4O3S — CID 118281094

IUPACN-methyl-N-[1-(3-methylphenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCc1cccc(C(C)N(C)C(=O)c2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)c1
InChIInChI=1S/C26H28N4O3S/c1-16(2)34(32,33)21-11-9-19(10-12-21)23-15-28-25-24(29-23)22(14-27-25)26(31)30(5)18(4)20-8-6-7-17(3)13-20/h6-16,18H,1-5H3,(H,27,28)
InChIKeyYXDVYAACYALOSV-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.95
Rot. Bonds6

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

N-methyl-N-[1-(3-methylphenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118281094) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-methyl-N-[1-(3-methylphenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[1-(3-methylphenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118281094
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC NameN-methyl-N-[1-(3-methylphenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCc1cccc(C(C)N(C)C(=O)c2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)c1
InChIInChI=1S/C26H28N4O3S/c1-16(2)34(32,33)21-11-9-19(10-12-21)23-15-28-25-24(29-23)22(14-27-25)26(31)30(5)18(4)20-8-6-7-17(3)13-20/h6-16,18H,1-5H3,(H,27,28)
InChIKeyYXDVYAACYALOSV-UHFFFAOYSA-N
XLogP4.95
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(3-methylphenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-methyl-N-[1-(3-methylphenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118281094) is N-methyl-N-[1-(3-methylphenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-methyl-N-[1-(3-methylphenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-methyl-N-[1-(3-methylphenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is Cc1cccc(C(C)N(C)C(=O)c2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)c1.
What is the InChIKey of N-methyl-N-[1-(3-methylphenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is YXDVYAACYALOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-16(2)34(32,33)21-11-9-19(10-12-21)23-15-28-25-24(29-23)22(14-27-25)26(31)30(5)18(4)20-8-6-7-17(3)13-20/h6-16,18H,1-5H3,(H,27,28).
What are the key properties of N-methyl-N-[1-(3-methylphenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-methyl-N-[1-(3-methylphenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(3-methylphenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118281094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).