5-[2,4-dimethyl-5-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C33H27F2N3O4 — CID 152976319

About 5-[2,4-dimethyl-5-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[2,4-dimethyl-5-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 152976319) has the molecular formula C33H27F2N3O4 and a molecular weight of 567.59 g/mol. Its IUPAC name is 5-[2,4-dimethyl-5-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,4-dimethyl-5-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 152976319
• Molecular Formula: C33H27F2N3O4
• Molecular Weight: 567.59 g/mol
• Exact Mass: 567.20
• IUPAC Name: 5-[2,4-dimethyl-5-[2-(3-pyrimidin-2-yloxetan-3-yl)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(c5ncccn5)COC4)c(C)cc3C)c(F)c12
• InChI: InChI=1S/C33H27F2N3O4/c1-18-13-19(2)24(25(39)15-33(16-41-17-33)32-37-11-4-12-38-32)14-23(18)22-9-10-26-27(29(22)35)28(31(40)36-3)30(42-26)20-5-7-21(34)8-6-20/h4-14H,15-17H2,1-3H3,(H,36,40)
• InChIKey: UTMFRUGVCBITRZ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-dimethyl-5-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[2,4-dimethyl-5-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 152976319) is 5-[2,4-dimethyl-5-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[2,4-dimethyl-5-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[2,4-dimethyl-5-[2-(3-pyrimidin-2-yloxetan-3-yl)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(c5ncccn5)COC4)c(C)cc3C)c(F)c12.

What is the InChIKey of 5-[2,4-dimethyl-5-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is UTMFRUGVCBITRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N3O4/c1-18-13-19(2)24(25(39)15-33(16-41-17-33)32-37-11-4-12-38-32)14-23(18)22-9-10-26-27(29(22)35)28(31(40)36-3)30(42-26)20-5-7-21(34)8-6-20/h4-14H,15-17H2,1-3H3,(H,36,40).

What are the key properties of 5-[2,4-dimethyl-5-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[2,4-dimethyl-5-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 567.59 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,4-dimethyl-5-[2-(3-pyrimidin-2-yloxetan-3-yl)acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 152976319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).