2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide

C29H23FN6O4S — CID 71142002

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4nc5cnccn5n4)c3)cc12
InChIInChI=1S/C29H23FN6O4S/c1-31-29(37)26-22-14-21(18-5-4-6-19(13-18)28-33-25-16-32-11-12-36(25)34-28)23(35(2)41(3,38)39)15-24(22)40-27(26)17-7-9-20(30)10-8-17/h4-16H,1-3H3,(H,31,37)
InChIKeyHLKHEFGQQJWILV-UHFFFAOYSA-N
MW570.61 g/mol
LogP4.77
Rot. Bonds6

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 71142002) has the molecular formula C29H23FN6O4S and a molecular weight of 570.61 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide
PubChem CID71142002
Molecular FormulaC29H23FN6O4S
Molecular Weight570.61 g/mol
Exact Mass570.15
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4nc5cnccn5n4)c3)cc12
InChIInChI=1S/C29H23FN6O4S/c1-31-29(37)26-22-14-21(18-5-4-6-19(13-18)28-33-25-16-32-11-12-36(25)34-28)23(35(2)41(3,38)39)15-24(22)40-27(26)17-7-9-20(30)10-8-17/h4-16H,1-3H3,(H,31,37)
InChIKeyHLKHEFGQQJWILV-UHFFFAOYSA-N
XLogP4.77
TPSA122.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.61
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide (CID 71142002) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4nc5cnccn5n4)c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is HLKHEFGQQJWILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O4S/c1-31-29(37)26-22-14-21(18-5-4-6-19(13-18)28-33-25-16-32-11-12-36(25)34-28)23(35(2)41(3,38)39)15-24(22)40-27(26)17-7-9-20(30)10-8-17/h4-16H,1-3H3,(H,31,37).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 570.61 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71142002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).