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

C23H20ClFN4O3S — CID 71208323

IUPACN-[(3-chloro-2-fluorophenyl)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)c4F)c3n2)cc1
InChIInChI=1S/C23H20ClFN4O3S/c1-13(2)33(31,32)16-8-6-14(7-9-16)19-12-27-22-21(29-19)17(11-26-22)23(30)28-10-15-4-3-5-18(24)20(15)25/h3-9,11-13H,10H2,1-2H3,(H,26,27)(H,28,30)
InChIKeyLKMKJVDXBXGEGB-UHFFFAOYSA-N
MW486.96 g/mol
LogP4.53
Rot. Bonds6

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

N-[(3-chloro-2-fluorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71208323) has the molecular formula C23H20ClFN4O3S and a molecular weight of 486.96 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71208323
Molecular FormulaC23H20ClFN4O3S
Molecular Weight486.96 g/mol
Exact Mass486.09
IUPAC NameN-[(3-chloro-2-fluorophenyl)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)c4F)c3n2)cc1
InChIInChI=1S/C23H20ClFN4O3S/c1-13(2)33(31,32)16-8-6-14(7-9-16)19-12-27-22-21(29-19)17(11-26-22)23(30)28-10-15-4-3-5-18(24)20(15)25/h3-9,11-13H,10H2,1-2H3,(H,26,27)(H,28,30)
InChIKeyLKMKJVDXBXGEGB-UHFFFAOYSA-N
XLogP4.53
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71208323) is N-[(3-chloro-2-fluorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)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)c4F)c3n2)cc1.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is LKMKJVDXBXGEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3S/c1-13(2)33(31,32)16-8-6-14(7-9-16)19-12-27-22-21(29-19)17(11-26-22)23(30)28-10-15-4-3-5-18(24)20(15)25/h3-9,11-13H,10H2,1-2H3,(H,26,27)(H,28,30).
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(3-chloro-2-fluorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 486.96 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71208323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).