5-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methoxy-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H28F2N4O5S — CID 89436482

About 5-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methoxy-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methoxy-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 89436482) has the molecular formula C32H28F2N4O5S and a molecular weight of 618.66 g/mol. Its IUPAC name is 5-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methoxy-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methoxy-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 89436482
• Molecular Formula: C32H28F2N4O5S
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.17
• IUPAC Name: 5-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methoxy-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(N4Cc5cccc(F)c5C4)ncc3OC)cc12
• InChI: InChI=1S/C32H28F2N4O5S/c1-35-32(39)30-23-12-21(22-13-29(36-15-28(22)42-3)38-16-19-6-5-7-25(34)24(19)17-38)26(37(2)44(4,40)41)14-27(23)43-31(30)18-8-10-20(33)11-9-18/h5-15H,16-17H2,1-4H3,(H,35,39)
• InChIKey: JUZFSYABBGGAEZ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 104.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methoxy-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methoxy-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 89436482) is 5-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methoxy-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methoxy-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methoxy-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(N4Cc5cccc(F)c5C4)ncc3OC)cc12.

What is the InChIKey of 5-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methoxy-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is JUZFSYABBGGAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O5S/c1-35-32(39)30-23-12-21(22-13-29(36-15-28(22)42-3)38-16-19-6-5-7-25(34)24(19)17-38)26(37(2)44(4,40)41)14-27(23)43-31(30)18-8-10-20(33)11-9-18/h5-15H,16-17H2,1-4H3,(H,35,39).

What are the key properties of 5-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methoxy-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methoxy-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 618.66 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)-5-methoxy-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89436482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).