[9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(5-hydroxy-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid

C28H34F3N3O5 — CID 68971484

About [9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(5-hydroxy-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid

[9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(5-hydroxy-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 68971484) has the molecular formula C28H34F3N3O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is [9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(5-hydroxy-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(5-hydroxy-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 68971484
• Molecular Formula: C28H34F3N3O5
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.25
• IUPAC Name: [9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(5-hydroxy-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
• SMILES: CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3cncc(O)c3)CC4)cccc2O1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H33N3O3.C2HF3O2/c1-25(2)15-22-19(4-3-5-23(22)32-25)18-28-10-6-26(7-11-28)8-12-29(13-9-26)24(31)20-14-21(30)17-27-16-20;3-2(4,5)1(6)7/h3-5,14,16-17,30H,6-13,15,18H2,1-2H3;(H,6,7)
• InChIKey: CMAFRFKOMXJOJU-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(5-hydroxy-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(5-hydroxy-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid (CID 68971484) is [9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(5-hydroxy-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(5-hydroxy-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(5-hydroxy-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid is CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3cncc(O)c3)CC4)cccc2O1.O=C(O)C(F)(F)F.

What is the InChIKey of [9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(5-hydroxy-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is CMAFRFKOMXJOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3.C2HF3O2/c1-25(2)15-22-19(4-3-5-23(22)32-25)18-28-10-6-26(7-11-28)8-12-29(13-9-26)24(31)20-14-21(30)17-27-16-20;3-2(4,5)1(6)7/h3-5,14,16-17,30H,6-13,15,18H2,1-2H3;(H,6,7).

What are the key properties of [9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(5-hydroxy-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid?

[9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(5-hydroxy-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 549.59 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(5-hydroxy-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68971484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).