6-cyclopentyl-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione

C28H30FN5O4 — CID 91353866

About 6-cyclopentyl-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione

6-cyclopentyl-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (PubChem CID 91353866) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is 6-cyclopentyl-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-cyclopentyl-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• PubChem CID: 91353866
• Molecular Formula: C28H30FN5O4
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.23
• IUPAC Name: 6-cyclopentyl-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• SMILES: [C-]#[N+]C(C)(C)c1ccc(OCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(C)cn4n3)C(=O)O2)cc1F
• InChI: InChI=1S/C28H30FN5O4/c1-17-14-31-26-32-24(33-34(26)15-17)12-20-23(35)13-28(38-25(20)36,18-7-5-6-8-18)16-37-19-9-10-21(22(29)11-19)27(2,3)30-4/h9-11,14-15,18,20H,5-8,12-13,16H2,1-3H3
• InChIKey: QJYAVFCXSSKNMZ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 100.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

The IUPAC name of 6-cyclopentyl-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (CID 91353866) is 6-cyclopentyl-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

What is the SMILES notation for 6-cyclopentyl-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

The canonical SMILES for 6-cyclopentyl-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is [C-]#[N+]C(C)(C)c1ccc(OCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(C)cn4n3)C(=O)O2)cc1F.

What is the InChIKey of 6-cyclopentyl-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

The InChIKey is QJYAVFCXSSKNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-17-14-31-26-32-24(33-34(26)15-17)12-20-23(35)13-28(38-25(20)36,18-7-5-6-8-18)16-37-19-9-10-21(22(29)11-19)27(2,3)30-4/h9-11,14-15,18,20H,5-8,12-13,16H2,1-3H3.

What are the key properties of 6-cyclopentyl-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

6-cyclopentyl-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione has a molecular weight of 519.58 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-6-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 91353866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).