[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone

C24H26F4N6O3S — CID 170565630

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone (PubChem CID 170565630) has the molecular formula C24H26F4N6O3S and a molecular weight of 554.57 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone.

Molecular Properties

• Compound Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone
• PubChem CID: 170565630
• Molecular Formula: C24H26F4N6O3S
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.17
• IUPAC Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone
• SMILES: O=C(N1CC2(CC(n3cnc(C4CC4)n3)C2)C1)N1CC2(C1)CN(S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1)C2
• InChI: InChI=1S/C24H26F4N6O3S/c25-17-3-16(24(26,27)28)4-19(5-17)38(36,37)33-12-23(13-33)10-32(11-23)21(35)31-8-22(9-31)6-18(7-22)34-14-29-20(30-34)15-1-2-15/h3-5,14-15,18H,1-2,6-13H2
• InChIKey: YDAXWSPKRXTUBO-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 91.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone?

The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone (CID 170565630) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone.

What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone?

The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone is O=C(N1CC2(CC(n3cnc(C4CC4)n3)C2)C1)N1CC2(C1)CN(S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1)C2.

What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone?

The InChIKey is YDAXWSPKRXTUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N6O3S/c25-17-3-16(24(26,27)28)4-19(5-17)38(36,37)33-12-23(13-33)10-32(11-23)21(35)31-8-22(9-31)6-18(7-22)34-14-29-20(30-34)15-1-2-15/h3-5,14-15,18H,1-2,6-13H2.

What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone?

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone has a molecular weight of 554.57 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone is sourced from PubChem (CID 170565630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).