2-[2-[(3S)-3-[(2S)-5,5-dimethyloxolan-2-yl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine

C26H36FN3O — CID 175845793

About 2-[2-[(3S)-3-[(2S)-5,5-dimethyloxolan-2-yl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine

2-[2-[(3S)-3-[(2S)-5,5-dimethyloxolan-2-yl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine (PubChem CID 175845793) has the molecular formula C26H36FN3O and a molecular weight of 425.59 g/mol. Its IUPAC name is 2-[2-[(3S)-3-[(2S)-5,5-dimethyloxolan-2-yl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine.

Molecular Properties

• Compound Name: 2-[2-[(3S)-3-[(2S)-5,5-dimethyloxolan-2-yl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine
• PubChem CID: 175845793
• Molecular Formula: C26H36FN3O
• Molecular Weight: 425.59 g/mol
• Exact Mass: 425.28
• IUPAC Name: 2-[2-[(3S)-3-[(2S)-5,5-dimethyloxolan-2-yl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine
• SMILES: Cc1ccc(C(C)(C)N2CC[C@](CCc3ccc(F)cn3)([C@@H]3CCC(C)(C)O3)C2)cn1
• InChI: InChI=1S/C26H36FN3O/c1-19-6-7-20(16-28-19)25(4,5)30-15-14-26(18-30,23-11-12-24(2,3)31-23)13-10-22-9-8-21(27)17-29-22/h6-9,16-17,23H,10-15,18H2,1-5H3/t23-,26-/m0/s1
• InChIKey: IKLOKETWPCCVAX-OZXSUGGESA-N
• XLogP: 5.44
• TPSA: 38.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.59
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-[(2S)-5,5-dimethyloxolan-2-yl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine?

The IUPAC name of 2-[2-[(3S)-3-[(2S)-5,5-dimethyloxolan-2-yl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine (CID 175845793) is 2-[2-[(3S)-3-[(2S)-5,5-dimethyloxolan-2-yl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine.

What is the SMILES notation for 2-[2-[(3S)-3-[(2S)-5,5-dimethyloxolan-2-yl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine?

The canonical SMILES for 2-[2-[(3S)-3-[(2S)-5,5-dimethyloxolan-2-yl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine is Cc1ccc(C(C)(C)N2CC[C@](CCc3ccc(F)cn3)([C@@H]3CCC(C)(C)O3)C2)cn1.

What is the InChIKey of 2-[2-[(3S)-3-[(2S)-5,5-dimethyloxolan-2-yl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine?

The InChIKey is IKLOKETWPCCVAX-OZXSUGGESA-N. The full InChI is InChI=1S/C26H36FN3O/c1-19-6-7-20(16-28-19)25(4,5)30-15-14-26(18-30,23-11-12-24(2,3)31-23)13-10-22-9-8-21(27)17-29-22/h6-9,16-17,23H,10-15,18H2,1-5H3/t23-,26-/m0/s1.

What are the key properties of 2-[2-[(3S)-3-[(2S)-5,5-dimethyloxolan-2-yl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine?

2-[2-[(3S)-3-[(2S)-5,5-dimethyloxolan-2-yl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine has a molecular weight of 425.59 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3S)-3-[(2S)-5,5-dimethyloxolan-2-yl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine is sourced from PubChem (CID 175845793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).