N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide

C26H22FN3O3 — CID 125158863

About N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide

N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide (PubChem CID 125158863) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide
• PubChem CID: 125158863
• Molecular Formula: C26H22FN3O3
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.16
• IUPAC Name: N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide
• SMILES: Cc1cnc(C)c(-c2cc(F)cc3c2O[C@H](CNC(=O)c2cccc(-c4ccco4)c2)C3)n1
• InChI: InChI=1S/C26H22FN3O3/c1-15-13-28-16(2)24(30-15)22-12-20(27)10-19-11-21(33-25(19)22)14-29-26(31)18-6-3-5-17(9-18)23-7-4-8-32-23/h3-10,12-13,21H,11,14H2,1-2H3,(H,29,31)/t21-/m0/s1
• InChIKey: MYAWZCLWIJYOQG-NRFANRHFSA-N
• XLogP: 4.89
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide?

The IUPAC name of N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide (CID 125158863) is N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide.

What is the SMILES notation for N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide?

The canonical SMILES for N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide is Cc1cnc(C)c(-c2cc(F)cc3c2O[C@H](CNC(=O)c2cccc(-c4ccco4)c2)C3)n1.

What is the InChIKey of N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide?

The InChIKey is MYAWZCLWIJYOQG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-15-13-28-16(2)24(30-15)22-12-20(27)10-19-11-21(33-25(19)22)14-29-26(31)18-6-3-5-17(9-18)23-7-4-8-32-23/h3-10,12-13,21H,11,14H2,1-2H3,(H,29,31)/t21-/m0/s1.

What are the key properties of N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide?

N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide has a molecular weight of 443.48 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide is sourced from PubChem (CID 125158863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).