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

C26H34FN3O — CID 166506733

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

2-[2-[(3S)-3-(5,5-dimethyloxolan-2-yl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine (PubChem CID 166506733) has the molecular formula C26H34FN3O and a molecular weight of 423.58 g/mol. Its IUPAC name is 2-[2-[(3S)-3-(5,5-dimethyloxolan-2-yl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine.

Molecular Properties

• Compound Name: 2-[2-[(3S)-3-(5,5-dimethyloxolan-2-yl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine
• PubChem CID: 166506733
• Molecular Formula: C26H34FN3O
• Molecular Weight: 423.58 g/mol
• Exact Mass: 423.27
• IUPAC Name: 2-[2-[(3S)-3-(5,5-dimethyloxolan-2-yl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine
• SMILES: Cc1ccc(C2(N3CC[C@](CCc4ccc(F)cn4)(C4CCC(C)(C)O4)C3)CC2)cn1
• InChI: InChI=1S/C26H34FN3O/c1-19-4-5-20(16-28-19)26(12-13-26)30-15-14-25(18-30,23-9-10-24(2,3)31-23)11-8-22-7-6-21(27)17-29-22/h4-7,16-17,23H,8-15,18H2,1-3H3/t23?,25-/m0/s1
• InChIKey: LOHWRMWTMACNIP-YNMFNDETSA-N
• XLogP: 5.20
• 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	423.58
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(3S)-3-(5,5-dimethyloxolan-2-yl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine (CID 166506733) is 2-[2-[(3S)-3-(5,5-dimethyloxolan-2-yl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine.

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

The canonical SMILES for 2-[2-[(3S)-3-(5,5-dimethyloxolan-2-yl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine is Cc1ccc(C2(N3CC[C@](CCc4ccc(F)cn4)(C4CCC(C)(C)O4)C3)CC2)cn1.

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

The InChIKey is LOHWRMWTMACNIP-YNMFNDETSA-N. The full InChI is InChI=1S/C26H34FN3O/c1-19-4-5-20(16-28-19)26(12-13-26)30-15-14-25(18-30,23-9-10-24(2,3)31-23)11-8-22-7-6-21(27)17-29-22/h4-7,16-17,23H,8-15,18H2,1-3H3/t23?,25-/m0/s1.

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

2-[2-[(3S)-3-(5,5-dimethyloxolan-2-yl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine has a molecular weight of 423.58 g/mol, XLogP of 5.20, 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-(5,5-dimethyloxolan-2-yl)-1-[1-(6-methyl-3-pyridinyl)cyclopropyl]pyrrolidin-3-yl]ethyl]-5-fluoropyridine is sourced from PubChem (CID 166506733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).