5-ethyl-2-(4-fluorophenyl)-6-[[2-(7-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethyl-methylsulfonylamino]methyl]furo[2,3-b]pyridine-3-carboxamide

C29H30FN3O6S — CID 123295458

About 5-ethyl-2-(4-fluorophenyl)-6-[[2-(7-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethyl-methylsulfonylamino]methyl]furo[2,3-b]pyridine-3-carboxamide

5-ethyl-2-(4-fluorophenyl)-6-[[2-(7-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethyl-methylsulfonylamino]methyl]furo[2,3-b]pyridine-3-carboxamide (PubChem CID 123295458) has the molecular formula C29H30FN3O6S and a molecular weight of 567.64 g/mol. Its IUPAC name is 5-ethyl-2-(4-fluorophenyl)-6-[[2-(7-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethyl-methylsulfonylamino]methyl]furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-ethyl-2-(4-fluorophenyl)-6-[[2-(7-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethyl-methylsulfonylamino]methyl]furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 123295458
• Molecular Formula: C29H30FN3O6S
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.18
• IUPAC Name: 5-ethyl-2-(4-fluorophenyl)-6-[[2-(7-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethyl-methylsulfonylamino]methyl]furo[2,3-b]pyridine-3-carboxamide
• SMILES: CCc1cc2c(C(N)=O)c(-c3ccc(F)cc3)oc2nc1CN(CCC1COc2c(OC)cccc21)S(C)(=O)=O
• InChI: InChI=1S/C29H30FN3O6S/c1-4-17-14-22-25(28(31)34)26(18-8-10-20(30)11-9-18)39-29(22)32-23(17)15-33(40(3,35)36)13-12-19-16-38-27-21(19)6-5-7-24(27)37-2/h5-11,14,19H,4,12-13,15-16H2,1-3H3,(H2,31,34)
• InChIKey: CZMKBXOALWFHLL-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 124.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(4-fluorophenyl)-6-[[2-(7-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethyl-methylsulfonylamino]methyl]furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-ethyl-2-(4-fluorophenyl)-6-[[2-(7-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethyl-methylsulfonylamino]methyl]furo[2,3-b]pyridine-3-carboxamide (CID 123295458) is 5-ethyl-2-(4-fluorophenyl)-6-[[2-(7-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethyl-methylsulfonylamino]methyl]furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-ethyl-2-(4-fluorophenyl)-6-[[2-(7-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethyl-methylsulfonylamino]methyl]furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-ethyl-2-(4-fluorophenyl)-6-[[2-(7-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethyl-methylsulfonylamino]methyl]furo[2,3-b]pyridine-3-carboxamide is CCc1cc2c(C(N)=O)c(-c3ccc(F)cc3)oc2nc1CN(CCC1COc2c(OC)cccc21)S(C)(=O)=O.

What is the InChIKey of 5-ethyl-2-(4-fluorophenyl)-6-[[2-(7-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethyl-methylsulfonylamino]methyl]furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is CZMKBXOALWFHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O6S/c1-4-17-14-22-25(28(31)34)26(18-8-10-20(30)11-9-18)39-29(22)32-23(17)15-33(40(3,35)36)13-12-19-16-38-27-21(19)6-5-7-24(27)37-2/h5-11,14,19H,4,12-13,15-16H2,1-3H3,(H2,31,34).

What are the key properties of 5-ethyl-2-(4-fluorophenyl)-6-[[2-(7-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethyl-methylsulfonylamino]methyl]furo[2,3-b]pyridine-3-carboxamide?

5-ethyl-2-(4-fluorophenyl)-6-[[2-(7-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethyl-methylsulfonylamino]methyl]furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 567.64 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2-(4-fluorophenyl)-6-[[2-(7-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethyl-methylsulfonylamino]methyl]furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 123295458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).