4-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorobenzonitrile

C27H29F3N6O — CID 169104467

About 4-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorobenzonitrile

4-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorobenzonitrile (PubChem CID 169104467) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is 4-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorobenzonitrile
• PubChem CID: 169104467
• Molecular Formula: C27H29F3N6O
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.24
• IUPAC Name: 4-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorobenzonitrile
• SMILES: N#Cc1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC(F)(F)C6)n5)C4)C2)C3)c(F)c1
• InChI: InChI=1S/C27H29F3N6O/c28-21-4-16(11-31)1-2-18(21)3-17-5-25(6-17)12-35(13-25)24(37)36-14-26(15-36)7-19(8-26)22-32-23(34-33-22)20-9-27(29,30)10-20/h1-2,4,17,19-20H,3,5-10,12-15H2,(H,32,33,34)
• InChIKey: QJUYRJHGMYLSDJ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorobenzonitrile?

The IUPAC name of 4-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorobenzonitrile (CID 169104467) is 4-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorobenzonitrile is N#Cc1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC(F)(F)C6)n5)C4)C2)C3)c(F)c1.

What is the InChIKey of 4-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorobenzonitrile?

The InChIKey is QJUYRJHGMYLSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O/c28-21-4-16(11-31)1-2-18(21)3-17-5-25(6-17)12-35(13-25)24(37)36-14-26(15-36)7-19(8-26)22-32-23(34-33-22)20-9-27(29,30)10-20/h1-2,4,17,19-20H,3,5-10,12-15H2,(H,32,33,34).

What are the key properties of 4-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorobenzonitrile?

4-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 510.56 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 169104467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).