5-[4-(1-fluoroethylidene)-5-methylidene-1H-pyrrol-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C25H23F2N3O4S — CID 123821381

About 5-[4-(1-fluoroethylidene)-5-methylidene-1H-pyrrol-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[4-(1-fluoroethylidene)-5-methylidene-1H-pyrrol-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123821381) has the molecular formula C25H23F2N3O4S and a molecular weight of 499.54 g/mol. Its IUPAC name is 5-[4-(1-fluoroethylidene)-5-methylidene-1H-pyrrol-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(1-fluoroethylidene)-5-methylidene-1H-pyrrol-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123821381
• Molecular Formula: C25H23F2N3O4S
• Molecular Weight: 499.54 g/mol
• Exact Mass: 499.14
• IUPAC Name: 5-[4-(1-fluoroethylidene)-5-methylidene-1H-pyrrol-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: C=c1[nH]c(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2N(C)S(C)(=O)=O)cc1=C(C)F
• InChI: InChI=1S/C25H23F2N3O4S/c1-13(26)17-11-20(29-14(17)2)18-10-19-22(12-21(18)30(4)35(5,32)33)34-24(23(19)25(31)28-3)15-6-8-16(27)9-7-15/h6-12,29H,2H2,1,3-5H3,(H,28,31)
• InChIKey: XKPMXJOSFBIBFB-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 95.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.54
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-fluoroethylidene)-5-methylidene-1H-pyrrol-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[4-(1-fluoroethylidene)-5-methylidene-1H-pyrrol-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123821381) is 5-[4-(1-fluoroethylidene)-5-methylidene-1H-pyrrol-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[4-(1-fluoroethylidene)-5-methylidene-1H-pyrrol-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[4-(1-fluoroethylidene)-5-methylidene-1H-pyrrol-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is C=c1[nH]c(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2N(C)S(C)(=O)=O)cc1=C(C)F.

What is the InChIKey of 5-[4-(1-fluoroethylidene)-5-methylidene-1H-pyrrol-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is XKPMXJOSFBIBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O4S/c1-13(26)17-11-20(29-14(17)2)18-10-19-22(12-21(18)30(4)35(5,32)33)34-24(23(19)25(31)28-3)15-6-8-16(27)9-7-15/h6-12,29H,2H2,1,3-5H3,(H,28,31).

What are the key properties of 5-[4-(1-fluoroethylidene)-5-methylidene-1H-pyrrol-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[4-(1-fluoroethylidene)-5-methylidene-1H-pyrrol-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 499.54 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1-fluoroethylidene)-5-methylidene-1H-pyrrol-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123821381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).