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

C27H31FN4O4 — CID 90918160

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

6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione (PubChem CID 90918160) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione
• PubChem CID: 90918160
• Molecular Formula: C27H31FN4O4
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.23
• IUPAC Name: 6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione
• SMILES: CC(C)(O)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncccn4n3)C(=O)O2)cc1F
• InChI: InChI=1S/C27H31FN4O4/c1-26(2,35)20-9-8-17(14-21(20)28)10-11-27(18-6-3-4-7-18)16-22(33)19(24(34)36-27)15-23-30-25-29-12-5-13-32(25)31-23/h5,8-9,12-14,18-19,35H,3-4,6-7,10-11,15-16H2,1-2H3
• InChIKey: NNHNRRXDXJQQLC-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 106.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.73
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-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione?

The IUPAC name of 6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione (CID 90918160) is 6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione.

What is the SMILES notation for 6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione?

The canonical SMILES for 6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione is CC(C)(O)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncccn4n3)C(=O)O2)cc1F.

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

The InChIKey is NNHNRRXDXJQQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-26(2,35)20-9-8-17(14-21(20)28)10-11-27(18-6-3-4-7-18)16-22(33)19(24(34)36-27)15-23-30-25-29-12-5-13-32(25)31-23/h5,8-9,12-14,18-19,35H,3-4,6-7,10-11,15-16H2,1-2H3.

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

6-cyclopentyl-6-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione has a molecular weight of 494.57 g/mol, XLogP of 3.73, 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-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione is sourced from PubChem (CID 90918160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).