ethyl (6R)-6-[4-[5-fluoro-3-[5-(hydroxymethyl)thiophen-3-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C24H31FN4O3S — CID 171849436

About ethyl (6R)-6-[4-[5-fluoro-3-[5-(hydroxymethyl)thiophen-3-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

ethyl (6R)-6-[4-[5-fluoro-3-[5-(hydroxymethyl)thiophen-3-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171849436) has the molecular formula C24H31FN4O3S and a molecular weight of 474.60 g/mol. Its IUPAC name is ethyl (6R)-6-[4-[5-fluoro-3-[5-(hydroxymethyl)thiophen-3-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-[4-[5-fluoro-3-[5-(hydroxymethyl)thiophen-3-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 171849436
• Molecular Formula: C24H31FN4O3S
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.21
• IUPAC Name: ethyl (6R)-6-[4-[5-fluoro-3-[5-(hydroxymethyl)thiophen-3-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4csc(CO)c4)CC3)C2)C1
• InChI: InChI=1S/C24H31FN4O3S/c1-2-32-23(31)29-15-24(16-29)4-3-19(11-24)27-5-7-28(8-6-27)22-21(10-18(25)12-26-22)17-9-20(13-30)33-14-17/h9-10,12,14,19,30H,2-8,11,13,15-16H2,1H3/t19-/m1/s1
• InChIKey: LMMXDSJCSCKQBC-LJQANCHMSA-N
• XLogP: 3.57
• TPSA: 69.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-[4-[5-fluoro-3-[5-(hydroxymethyl)thiophen-3-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The IUPAC name of ethyl (6R)-6-[4-[5-fluoro-3-[5-(hydroxymethyl)thiophen-3-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171849436) is ethyl (6R)-6-[4-[5-fluoro-3-[5-(hydroxymethyl)thiophen-3-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for ethyl (6R)-6-[4-[5-fluoro-3-[5-(hydroxymethyl)thiophen-3-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for ethyl (6R)-6-[4-[5-fluoro-3-[5-(hydroxymethyl)thiophen-3-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4csc(CO)c4)CC3)C2)C1.

What is the InChIKey of ethyl (6R)-6-[4-[5-fluoro-3-[5-(hydroxymethyl)thiophen-3-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The InChIKey is LMMXDSJCSCKQBC-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31FN4O3S/c1-2-32-23(31)29-15-24(16-29)4-3-19(11-24)27-5-7-28(8-6-27)22-21(10-18(25)12-26-22)17-9-20(13-30)33-14-17/h9-10,12,14,19,30H,2-8,11,13,15-16H2,1H3/t19-/m1/s1.

What are the key properties of ethyl (6R)-6-[4-[5-fluoro-3-[5-(hydroxymethyl)thiophen-3-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

ethyl (6R)-6-[4-[5-fluoro-3-[5-(hydroxymethyl)thiophen-3-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 474.60 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-[4-[5-fluoro-3-[5-(hydroxymethyl)thiophen-3-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171849436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).