USZWVNBDYYFXBZ-UHFFFAOYSA-N

C₃₂H₃₈FN₅O₃ — CID 68866460

About USZWVNBDYYFXBZ-UHFFFAOYSA-N

USZWVNBDYYFXBZ-UHFFFAOYSA-N (PubChem CID 68866460) has the molecular formula C₃₂H₃₈FN₅O₃ and a molecular weight of 559.69 g/mol. Its IUPAC name is 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile.

Molecular Properties

• Compound Name: USZWVNBDYYFXBZ-UHFFFAOYSA-N
• PubChem CID: 68866460
• Molecular Formula: C₃₂H₃₈FN₅O₃
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.30
• IUPAC Name: 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile
• SMILES: CCC(C#N)(CC)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F
• InChI: InChI=1S/C32H38FN5O3/c1-5-31(6-2,19-34)25-12-11-22(16-26(25)33)13-14-32(23-9-7-8-10-23)18-27(39)24(29(40)41-32)17-28-36-30-35-20(3)15-21(4)38(30)37-28/h11-12,15-16,23-24H,5-10,13-14,17-18H2,1-4H3
• InChIKey: USZWVNBDYYFXBZ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 110.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
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 USZWVNBDYYFXBZ-UHFFFAOYSA-N?

The IUPAC name of USZWVNBDYYFXBZ-UHFFFAOYSA-N (CID 68866460) is 2-[4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]-2-ethylbutanenitrile.

What is the SMILES notation for USZWVNBDYYFXBZ-UHFFFAOYSA-N?

The canonical SMILES for USZWVNBDYYFXBZ-UHFFFAOYSA-N is CCC(C#N)(CC)c1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F.

What is the InChIKey of USZWVNBDYYFXBZ-UHFFFAOYSA-N?

The InChIKey is USZWVNBDYYFXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN5O3/c1-5-31(6-2,19-34)25-12-11-22(16-26(25)33)13-14-32(23-9-7-8-10-23)18-27(39)24(29(40)41-32)17-28-36-30-35-20(3)15-21(4)38(30)37-28/h11-12,15-16,23-24H,5-10,13-14,17-18H2,1-4H3.

What are the key properties of USZWVNBDYYFXBZ-UHFFFAOYSA-N?

USZWVNBDYYFXBZ-UHFFFAOYSA-N has a molecular weight of 559.69 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for USZWVNBDYYFXBZ-UHFFFAOYSA-N is sourced from PubChem (CID 68866460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 68866460 — identifiers, structure, computed properties (public domain)

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