(2-ethyl-5-methylpyrazol-3-yl)-[(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone

C18H21FN4O2S — CID 124789638

About (2-ethyl-5-methylpyrazol-3-yl)-[(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone

(2-ethyl-5-methylpyrazol-3-yl)-[(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 124789638) has the molecular formula C18H21FN4O2S and a molecular weight of 376.46 g/mol. Its IUPAC name is (2-ethyl-5-methylpyrazol-3-yl)-[(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

• Compound Name: (2-ethyl-5-methylpyrazol-3-yl)-[(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
• PubChem CID: 124789638
• Molecular Formula: C18H21FN4O2S
• Molecular Weight: 376.46 g/mol
• Exact Mass: 376.14
• IUPAC Name: (2-ethyl-5-methylpyrazol-3-yl)-[(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
• SMILES: CCn1nc(C)cc1C(=O)N1CC2(C[C@H](Oc3ncccc3F)CS2)C1
• InChI: InChI=1S/C18H21FN4O2S/c1-3-23-15(7-12(2)21-23)17(24)22-10-18(11-22)8-13(9-26-18)25-16-14(19)5-4-6-20-16/h4-7,13H,3,8-11H2,1-2H3/t13-/m0/s1
• InChIKey: JBOCZRPHSSEMCK-ZDUSSCGKSA-N
• XLogP: 2.52
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.46
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methylpyrazol-3-yl)-[(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?

The IUPAC name of (2-ethyl-5-methylpyrazol-3-yl)-[(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone (CID 124789638) is (2-ethyl-5-methylpyrazol-3-yl)-[(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone.

What is the SMILES notation for (2-ethyl-5-methylpyrazol-3-yl)-[(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?

The canonical SMILES for (2-ethyl-5-methylpyrazol-3-yl)-[(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone is CCn1nc(C)cc1C(=O)N1CC2(C[C@H](Oc3ncccc3F)CS2)C1.

What is the InChIKey of (2-ethyl-5-methylpyrazol-3-yl)-[(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?

The InChIKey is JBOCZRPHSSEMCK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21FN4O2S/c1-3-23-15(7-12(2)21-23)17(24)22-10-18(11-22)8-13(9-26-18)25-16-14(19)5-4-6-20-16/h4-7,13H,3,8-11H2,1-2H3/t13-/m0/s1.

What are the key properties of (2-ethyl-5-methylpyrazol-3-yl)-[(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?

(2-ethyl-5-methylpyrazol-3-yl)-[(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 376.46 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethyl-5-methylpyrazol-3-yl)-[(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 124789638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).