4-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-fluorobenzonitrile

C25H27FN6O2 — CID 170565761

About 4-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-fluorobenzonitrile

4-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-fluorobenzonitrile (PubChem CID 170565761) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-fluorobenzonitrile
• PubChem CID: 170565761
• Molecular Formula: C25H27FN6O2
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.22
• IUPAC Name: 4-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-fluorobenzonitrile
• SMILES: N#Cc1ccc(OC2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C6CC6)n5)C4)C2)C3)c(F)c1
• InChI: InChI=1S/C25H27FN6O2/c26-20-5-16(10-27)1-4-21(20)34-19-8-25(9-19)13-31(14-25)23(33)30-11-24(12-30)6-18(7-24)32-15-28-22(29-32)17-2-3-17/h1,4-5,15,17-19H,2-3,6-9,11-14H2
• InChIKey: CMLJAJLEOLKKCN-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 87.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-fluorobenzonitrile?

The IUPAC name of 4-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-fluorobenzonitrile (CID 170565761) is 4-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-fluorobenzonitrile?

The canonical SMILES for 4-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-fluorobenzonitrile is N#Cc1ccc(OC2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C6CC6)n5)C4)C2)C3)c(F)c1.

What is the InChIKey of 4-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-fluorobenzonitrile?

The InChIKey is CMLJAJLEOLKKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c26-20-5-16(10-27)1-4-21(20)34-19-8-25(9-19)13-31(14-25)23(33)30-11-24(12-30)6-18(7-24)32-15-28-22(29-32)17-2-3-17/h1,4-5,15,17-19H,2-3,6-9,11-14H2.

What are the key properties of 4-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-fluorobenzonitrile?

4-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-fluorobenzonitrile has a molecular weight of 462.53 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-fluorobenzonitrile is sourced from PubChem (CID 170565761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).