5-[4-(3-amino-3-oxopropoxy)-2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C36H31F2N3O5 — CID 58472574

About 5-[4-(3-amino-3-oxopropoxy)-2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[4-(3-amino-3-oxopropoxy)-2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 58472574) has the molecular formula C36H31F2N3O5 and a molecular weight of 623.66 g/mol. Its IUPAC name is 5-[4-(3-amino-3-oxopropoxy)-2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(3-amino-3-oxopropoxy)-2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 58472574
• Molecular Formula: C36H31F2N3O5
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.22
• IUPAC Name: 5-[4-(3-amino-3-oxopropoxy)-2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccccn5)CC4)c(OCCC(N)=O)cc3C)c(F)c12
• InChI: InChI=1S/C36H31F2N3O5/c1-20-17-28(45-16-12-30(39)43)25(26(42)19-36(13-14-36)29-5-3-4-15-41-29)18-24(20)23-10-11-27-31(33(23)38)32(35(44)40-2)34(46-27)21-6-8-22(37)9-7-21/h3-11,15,17-18H,12-14,16,19H2,1-2H3,(H2,39,43)(H,40,44)
• InChIKey: HEZUSWJTYACCIY-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 124.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[4-(3-amino-3-oxopropoxy)-2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 58472574) is 5-[4-(3-amino-3-oxopropoxy)-2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[4-(3-amino-3-oxopropoxy)-2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccccn5)CC4)c(OCCC(N)=O)cc3C)c(F)c12.

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

The InChIKey is HEZUSWJTYACCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F2N3O5/c1-20-17-28(45-16-12-30(39)43)25(26(42)19-36(13-14-36)29-5-3-4-15-41-29)18-24(20)23-10-11-27-31(33(23)38)32(35(44)40-2)34(46-27)21-6-8-22(37)9-7-21/h3-11,15,17-18H,12-14,16,19H2,1-2H3,(H2,39,43)(H,40,44).

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

5-[4-(3-amino-3-oxopropoxy)-2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 623.66 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-amino-3-oxopropoxy)-2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).