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

C23H21ClN4O3S — CID 71207980

IUPACN-[(3-chlorophenyl)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)NCc4cccc(Cl)c4)c3n2)cc1
InChIInChI=1S/C23H21ClN4O3S/c1-14(2)32(30,31)18-8-6-16(7-9-18)20-13-26-22-21(28-20)19(12-25-22)23(29)27-11-15-4-3-5-17(24)10-15/h3-10,12-14H,11H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyBEPSYTJLHGXOJZ-UHFFFAOYSA-N
MW468.97 g/mol
LogP4.39
Rot. Bonds6

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

N-[(3-chlorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71207980) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71207980
Molecular FormulaC23H21ClN4O3S
Molecular Weight468.97 g/mol
Exact Mass468.10
IUPAC NameN-[(3-chlorophenyl)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)NCc4cccc(Cl)c4)c3n2)cc1
InChIInChI=1S/C23H21ClN4O3S/c1-14(2)32(30,31)18-8-6-16(7-9-18)20-13-26-22-21(28-20)19(12-25-22)23(29)27-11-15-4-3-5-17(24)10-15/h3-10,12-14H,11H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyBEPSYTJLHGXOJZ-UHFFFAOYSA-N
XLogP4.39
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71207980) is N-[(3-chlorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)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)NCc4cccc(Cl)c4)c3n2)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is BEPSYTJLHGXOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c1-14(2)32(30,31)18-8-6-16(7-9-18)20-13-26-22-21(28-20)19(12-25-22)23(29)27-11-15-4-3-5-17(24)10-15/h3-10,12-14H,11H2,1-2H3,(H,25,26)(H,27,29).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(3-chlorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 468.97 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71207980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).