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

C28H33FN4O4 — CID 91169168

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

6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (PubChem CID 91169168) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-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-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• PubChem CID: 91169168
• Molecular Formula: C28H33FN4O4
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.25
• IUPAC Name: 6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• SMILES: Cc1cnc2nc(CC3C(=O)CC(CCc4ccc(C(C)(C)O)c(F)c4)(C4CCCC4)OC3=O)nn2c1
• InChI: InChI=1S/C28H33FN4O4/c1-17-15-30-26-31-24(32-33(26)16-17)13-20-23(34)14-28(37-25(20)35,19-6-4-5-7-19)11-10-18-8-9-21(22(29)12-18)27(2,3)36/h8-9,12,15-16,19-20,36H,4-7,10-11,13-14H2,1-3H3
• InChIKey: CCCZBCJIWJSKGI-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 106.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-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-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (CID 91169168) is 6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-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-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-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-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is Cc1cnc2nc(CC3C(=O)CC(CCc4ccc(C(C)(C)O)c(F)c4)(C4CCCC4)OC3=O)nn2c1.

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

The InChIKey is CCCZBCJIWJSKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-17-15-30-26-31-24(32-33(26)16-17)13-20-23(34)14-28(37-25(20)35,19-6-4-5-7-19)11-10-18-8-9-21(22(29)12-18)27(2,3)36/h8-9,12,15-16,19-20,36H,4-7,10-11,13-14H2,1-3H3.

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

6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione has a molecular weight of 508.59 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 91169168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).