5-[4-cyclobutyloxy-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C36H32FN3O4 — CID 58472870

About 5-[4-cyclobutyloxy-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[4-cyclobutyloxy-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 58472870) has the molecular formula C36H32FN3O4 and a molecular weight of 589.67 g/mol. Its IUPAC name is 5-[4-cyclobutyloxy-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-cyclobutyloxy-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 58472870
• Molecular Formula: C36H32FN3O4
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.24
• IUPAC Name: 5-[4-cyclobutyloxy-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)CC4)c(OC4CCC4)cc3C)cc12
• InChI: InChI=1S/C36H32FN3O4/c1-21-18-30(43-25-6-5-7-25)28(34(41)40-36(15-16-36)31-8-3-4-17-39-31)20-26(21)23-11-14-29-27(19-23)32(35(42)38-2)33(44-29)22-9-12-24(37)13-10-22/h3-4,8-14,17-20,25H,5-7,15-16H2,1-2H3,(H,38,42)(H,40,41)
• InChIKey: AFBMTJGLVAMWPW-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 93.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-cyclobutyloxy-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[4-cyclobutyloxy-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 58472870) is 5-[4-cyclobutyloxy-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[4-cyclobutyloxy-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[4-cyclobutyloxy-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)CC4)c(OC4CCC4)cc3C)cc12.

What is the InChIKey of 5-[4-cyclobutyloxy-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is AFBMTJGLVAMWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN3O4/c1-21-18-30(43-25-6-5-7-25)28(34(41)40-36(15-16-36)31-8-3-4-17-39-31)20-26(21)23-11-14-29-27(19-23)32(35(42)38-2)33(44-29)22-9-12-24(37)13-10-22/h3-4,8-14,17-20,25H,5-7,15-16H2,1-2H3,(H,38,42)(H,40,41).

What are the key properties of 5-[4-cyclobutyloxy-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[4-cyclobutyloxy-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 589.67 g/mol, XLogP of 7.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-cyclobutyloxy-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).