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

C28H28FN5O3 — CID 58762370

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

6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione (PubChem CID 58762370) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)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-(1-isocyanocyclopropyl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione
• PubChem CID: 58762370
• Molecular Formula: C28H28FN5O3
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.22
• IUPAC Name: 6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione
• SMILES: [C-]#[N+]C1(c2ccc(CCC3(C4CCCC4)CC(=O)C(Cc4nc5ncccn5n4)C(=O)O3)cc2F)CC1
• InChI: InChI=1S/C28H28FN5O3/c1-30-27(11-12-27)21-8-7-18(15-22(21)29)9-10-28(19-5-2-3-6-19)17-23(35)20(25(36)37-28)16-24-32-26-31-13-4-14-34(26)33-24/h4,7-8,13-15,19-20H,2-3,5-6,9-12,16-17H2
• InChIKey: BLXGBJFTHLZNEO-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 90.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-[3-fluoro-4-(1-isocyanocyclopropyl)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-(1-isocyanocyclopropyl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione (CID 58762370) is 6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)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-(1-isocyanocyclopropyl)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-(1-isocyanocyclopropyl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione is [C-]#[N+]C1(c2ccc(CCC3(C4CCCC4)CC(=O)C(Cc4nc5ncccn5n4)C(=O)O3)cc2F)CC1.

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

The InChIKey is BLXGBJFTHLZNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-30-27(11-12-27)21-8-7-18(15-22(21)29)9-10-28(19-5-2-3-6-19)17-23(35)20(25(36)37-28)16-24-32-26-31-13-4-14-34(26)33-24/h4,7-8,13-15,19-20H,2-3,5-6,9-12,16-17H2.

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

6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione has a molecular weight of 501.56 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione is sourced from PubChem (CID 58762370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).