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

C23H28F4N6O2 — CID 171850176

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

ethyl (6R)-6-[4-[5-fluoro-3-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171850176) has the molecular formula C23H28F4N6O2 and a molecular weight of 496.51 g/mol. Its IUPAC name is ethyl (6R)-6-[4-[5-fluoro-3-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-[4-[5-fluoro-3-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 171850176
• Molecular Formula: C23H28F4N6O2
• Molecular Weight: 496.51 g/mol
• Exact Mass: 496.22
• IUPAC Name: ethyl (6R)-6-[4-[5-fluoro-3-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4cnn(C(F)(F)F)c4)CC3)C2)C1
• InChI: InChI=1S/C23H28F4N6O2/c1-2-35-21(34)32-14-22(15-32)4-3-18(10-22)30-5-7-31(8-6-30)20-19(9-17(24)12-28-20)16-11-29-33(13-16)23(25,26)27/h9,11-13,18H,2-8,10,14-15H2,1H3/t18-/m1/s1
• InChIKey: NUMHUAPWPFFACH-GOSISDBHSA-N
• XLogP: 3.69
• TPSA: 66.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.51
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-6-[4-[5-fluoro-3-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171850176) is ethyl (6R)-6-[4-[5-fluoro-3-[1-(trifluoromethyl)pyrazol-4-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-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for ethyl (6R)-6-[4-[5-fluoro-3-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4cnn(C(F)(F)F)c4)CC3)C2)C1.

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

The InChIKey is NUMHUAPWPFFACH-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28F4N6O2/c1-2-35-21(34)32-14-22(15-32)4-3-18(10-22)30-5-7-31(8-6-30)20-19(9-17(24)12-28-20)16-11-29-33(13-16)23(25,26)27/h9,11-13,18H,2-8,10,14-15H2,1H3/t18-/m1/s1.

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

ethyl (6R)-6-[4-[5-fluoro-3-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 496.51 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-[4-[5-fluoro-3-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171850176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).