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

C29H22FN5O5S — CID 53465017

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

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 53465017) has the molecular formula C29H22FN5O5S and a molecular weight of 571.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 53465017
• Molecular Formula: C29H22FN5O5S
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.13
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4nc5nccnc5o4)c3)cc12
• InChI: InChI=1S/C29H22FN5O5S/c1-31-27(36)24-21-14-20(17-5-4-6-18(13-17)28-34-26-29(40-28)33-12-11-32-26)22(35(2)41(3,37)38)15-23(21)39-25(24)16-7-9-19(30)10-8-16/h4-15H,1-3H3,(H,31,36)
• InChIKey: CIXSFTFBQPTKCP-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 131.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide (CID 53465017) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]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-([1,3]oxazolo[4,5-b]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4nc5nccnc5o4)c3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide?

The InChIKey is CIXSFTFBQPTKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN5O5S/c1-31-27(36)24-21-14-20(17-5-4-6-18(13-17)28-34-26-29(40-28)33-12-11-32-26)22(35(2)41(3,37)38)15-23(21)39-25(24)16-7-9-19(30)10-8-16/h4-15H,1-3H3,(H,31,36).

What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-([1,3]oxazolo[4,5-b]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 571.59 g/mol, XLogP of 5.26, 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-([1,3]oxazolo[4,5-b]pyrazin-2-yl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 53465017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).