5-[(1R)-2-[[5-fluoro-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

C21H21FN4O3 — CID 139388241

About 5-[(1R)-2-[[5-fluoro-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-2-[[5-fluoro-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 139388241) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 5-[(1R)-2-[[5-fluoro-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[(1R)-2-[[5-fluoro-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
• PubChem CID: 139388241
• Molecular Formula: C21H21FN4O3
• Molecular Weight: 396.42 g/mol
• Exact Mass: 396.16
• IUPAC Name: 5-[(1R)-2-[[5-fluoro-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
• SMILES: Cc1cn(-c2ncc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cc2F)cn1
• InChI: InChI=1S/C21H21FN4O3/c1-12-9-26(11-25-12)20-18(22)5-14(7-24-20)6-23-8-19(27)15-3-4-16-17(13(15)2)10-29-21(16)28/h3-5,7,9,11,19,23,27H,6,8,10H2,1-2H3/t19-/m0/s1
• InChIKey: AIIARUXXAOCEKO-IBGZPJMESA-N
• XLogP: 2.52
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.42
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[[5-fluoro-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?

The IUPAC name of 5-[(1R)-2-[[5-fluoro-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (CID 139388241) is 5-[(1R)-2-[[5-fluoro-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.

What is the SMILES notation for 5-[(1R)-2-[[5-fluoro-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?

The canonical SMILES for 5-[(1R)-2-[[5-fluoro-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1cn(-c2ncc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cc2F)cn1.

What is the InChIKey of 5-[(1R)-2-[[5-fluoro-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?

The InChIKey is AIIARUXXAOCEKO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-12-9-26(11-25-12)20-18(22)5-14(7-24-20)6-23-8-19(27)15-3-4-16-17(13(15)2)10-29-21(16)28/h3-5,7,9,11,19,23,27H,6,8,10H2,1-2H3/t19-/m0/s1.

What are the key properties of 5-[(1R)-2-[[5-fluoro-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?

5-[(1R)-2-[[5-fluoro-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 396.42 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[[5-fluoro-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 139388241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).