N-[(2-chloro-6-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C24H23ClN4O3S — CID 71208053

IUPACN-[(2-chloro-6-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCc1cccc(Cl)c1CNC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc12
InChIInChI=1S/C24H23ClN4O3S/c1-14(2)33(31,32)17-9-7-16(8-10-17)21-13-27-23-22(29-21)19(12-26-23)24(30)28-11-18-15(3)5-4-6-20(18)25/h4-10,12-14H,11H2,1-3H3,(H,26,27)(H,28,30)
InChIKeyKCCRREDZNJYMMS-UHFFFAOYSA-N
MW482.99 g/mol
LogP4.70
Rot. Bonds6

About N-[(2-chloro-6-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2-chloro-6-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71208053) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is N-[(2-chloro-6-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71208053
Molecular FormulaC24H23ClN4O3S
Molecular Weight482.99 g/mol
Exact Mass482.12
IUPAC NameN-[(2-chloro-6-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCc1cccc(Cl)c1CNC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc12
InChIInChI=1S/C24H23ClN4O3S/c1-14(2)33(31,32)17-9-7-16(8-10-17)21-13-27-23-22(29-21)19(12-26-23)24(30)28-11-18-15(3)5-4-6-20(18)25/h4-10,12-14H,11H2,1-3H3,(H,26,27)(H,28,30)
InChIKeyKCCRREDZNJYMMS-UHFFFAOYSA-N
XLogP4.70
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(2-chloro-6-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71208053) is N-[(2-chloro-6-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(2-chloro-6-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is Cc1cccc(Cl)c1CNC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc12.
What is the InChIKey of N-[(2-chloro-6-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is KCCRREDZNJYMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c1-14(2)33(31,32)17-9-7-16(8-10-17)21-13-27-23-22(29-21)19(12-26-23)24(30)28-11-18-15(3)5-4-6-20(18)25/h4-10,12-14H,11H2,1-3H3,(H,26,27)(H,28,30).
What are the key properties of N-[(2-chloro-6-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(2-chloro-6-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 482.99 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methylphenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71208053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).