2-[4-[(3R)-1-(2-butyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]hept-6-yn-3-one

C26H31FN2O2 — CID 158993838

About 2-[4-[(3R)-1-(2-butyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]hept-6-yn-3-one

2-[4-[(3R)-1-(2-butyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]hept-6-yn-3-one (PubChem CID 158993838) has the molecular formula C26H31FN2O2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-[4-[(3R)-1-(2-butyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]hept-6-yn-3-one.

Molecular Properties

• Compound Name: 2-[4-[(3R)-1-(2-butyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]hept-6-yn-3-one
• PubChem CID: 158993838
• Molecular Formula: C26H31FN2O2
• Molecular Weight: 422.54 g/mol
• Exact Mass: 422.24
• IUPAC Name: 2-[4-[(3R)-1-(2-butyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]hept-6-yn-3-one
• SMILES: C#CCCC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ccnc(CCCC)c3F)C2)cc1
• InChI: InChI=1S/C26H31FN2O2/c1-4-6-8-23-26(27)24(14-16-28-23)29-17-15-22(18-29)31-21-12-10-20(11-13-21)19(3)25(30)9-7-5-2/h2,10-14,16,19,22H,4,6-9,15,17-18H2,1,3H3/t19?,22-/m1/s1
• InChIKey: JQMMGLXYFOFQTF-AVKWCDSFSA-N
• XLogP: 5.31
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-1-(2-butyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]hept-6-yn-3-one?

The IUPAC name of 2-[4-[(3R)-1-(2-butyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]hept-6-yn-3-one (CID 158993838) is 2-[4-[(3R)-1-(2-butyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]hept-6-yn-3-one.

What is the SMILES notation for 2-[4-[(3R)-1-(2-butyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]hept-6-yn-3-one?

The canonical SMILES for 2-[4-[(3R)-1-(2-butyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]hept-6-yn-3-one is C#CCCC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ccnc(CCCC)c3F)C2)cc1.

What is the InChIKey of 2-[4-[(3R)-1-(2-butyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]hept-6-yn-3-one?

The InChIKey is JQMMGLXYFOFQTF-AVKWCDSFSA-N. The full InChI is InChI=1S/C26H31FN2O2/c1-4-6-8-23-26(27)24(14-16-28-23)29-17-15-22(18-29)31-21-12-10-20(11-13-21)19(3)25(30)9-7-5-2/h2,10-14,16,19,22H,4,6-9,15,17-18H2,1,3H3/t19?,22-/m1/s1.

What are the key properties of 2-[4-[(3R)-1-(2-butyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]hept-6-yn-3-one?

2-[4-[(3R)-1-(2-butyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]hept-6-yn-3-one has a molecular weight of 422.54 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-1-(2-butyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]hept-6-yn-3-one is sourced from PubChem (CID 158993838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).