6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide

C34H32FN5O6S — CID 155518249

About 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide

6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 155518249) has the molecular formula C34H32FN5O6S and a molecular weight of 657.72 g/mol. Its IUPAC name is 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 155518249
• Molecular Formula: C34H32FN5O6S
• Molecular Weight: 657.72 g/mol
• Exact Mass: 657.21
• IUPAC Name: 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O
• InChI: InChI=1S/C34H32FN5O6S/c1-5-40(47(4,43)44)26-19-28-24(29(32(42)36-2)30(46-28)20-7-10-22(35)11-8-20)18-23(26)21-9-12-27(45-3)25(17-21)31(41)39-34(13-14-34)33-37-15-6-16-38-33/h6-12,15-19H,5,13-14H2,1-4H3,(H,36,42)(H,39,41)
• InChIKey: OHUDQFHGSHRNJY-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 143.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.72
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide (CID 155518249) is 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide is CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O.

What is the InChIKey of 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is OHUDQFHGSHRNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O6S/c1-5-40(47(4,43)44)26-19-28-24(29(32(42)36-2)30(46-28)20-7-10-22(35)11-8-20)18-23(26)21-9-12-27(45-3)25(17-21)31(41)39-34(13-14-34)33-37-15-6-16-38-33/h6-12,15-19H,5,13-14H2,1-4H3,(H,36,42)(H,39,41).

What are the key properties of 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?

6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 657.72 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 155518249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).