6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide

C30H28F3N3O5S — CID 122503984

About 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide

6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 122503984) has the molecular formula C30H28F3N3O5S and a molecular weight of 599.63 g/mol. Its IUPAC name is 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 122503984
• Molecular Formula: C30H28F3N3O5S
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.17
• IUPAC Name: 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CC[C@H](F)C4)c3)cc12
• InChI: InChI=1S/C30H28F3N3O5S/c1-34-29(37)27-24-15-23(19-4-3-5-20(14-19)30(38)35-12-10-22(33)17-35)25(36(13-11-31)42(2,39)40)16-26(24)41-28(27)18-6-8-21(32)9-7-18/h3-9,14-16,22H,10-13,17H2,1-2H3,(H,34,37)/t22-/m0/s1
• InChIKey: OSMRUSABLVUQOK-QFIPXVFZSA-N
• XLogP: 5.18
• TPSA: 99.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide (CID 122503984) is 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CC[C@H](F)C4)c3)cc12.

What is the InChIKey of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is OSMRUSABLVUQOK-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H28F3N3O5S/c1-34-29(37)27-24-15-23(19-4-3-5-20(14-19)30(38)35-12-10-22(33)17-35)25(36(13-11-31)42(2,39)40)16-26(24)41-28(27)18-6-8-21(32)9-7-18/h3-9,14-16,22H,10-13,17H2,1-2H3,(H,34,37)/t22-/m0/s1.

What are the key properties of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?

6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 599.63 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 122503984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).