[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone;2,2,2-trifluoroacetic acid

C19H25F3N6O3 — CID 174211889

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone;2,2,2-trifluoroacetic acid

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 174211889) has the molecular formula C19H25F3N6O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 174211889
• Molecular Formula: C19H25F3N6O3
• Molecular Weight: 442.44 g/mol
• Exact Mass: 442.19
• IUPAC Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(N1CC2(CNC2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24N6O.C2HF3O2/c24-15(22-9-17(10-22)5-18-6-17)21-7-16(8-21)3-13(4-16)23-11-19-14(20-23)12-1-2-12;3-2(4,5)1(6)7/h11-13,18H,1-10H2;(H,6,7)
• InChIKey: QBKQXSVVRZMJMR-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.44
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
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]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 174211889) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(N1CC2(CNC2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is QBKQXSVVRZMJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.C2HF3O2/c24-15(22-9-17(10-22)5-18-6-17)21-7-16(8-21)3-13(4-16)23-11-19-14(20-23)12-1-2-12;3-2(4,5)1(6)7/h11-13,18H,1-10H2;(H,6,7).

What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone;2,2,2-trifluoroacetic acid?

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 442.44 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 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]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174211889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).