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

C27H28F4N6O — CID 169105111

IUPAC3-[[2-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5nc(C6(F)CC6)n[nH]5)C4)C2)C3)cc(C(F)(F)F)c1
InChIInChI=1S/C27H28F4N6O/c28-26(1-2-26)22-33-21(34-35-22)19-9-25(10-19)14-37(15-25)23(38)36-12-24(13-36)7-18(8-24)4-16-3-17(11-32)6-20(5-16)27(29,30)31/h3,5-6,18-19H,1-2,4,7-10,12-15H2,(H,33,34,35)
InChIKeyBOXGBVVWYFXMJV-UHFFFAOYSA-N
MW528.55 g/mol
LogP4.91
Rot. Bonds4

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

3-[[2-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 169105111) has the molecular formula C27H28F4N6O and a molecular weight of 528.55 g/mol. Its IUPAC name is 3-[[2-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[[2-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile
PubChem CID169105111
Molecular FormulaC27H28F4N6O
Molecular Weight528.55 g/mol
Exact Mass528.23
IUPAC Name3-[[2-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5nc(C6(F)CC6)n[nH]5)C4)C2)C3)cc(C(F)(F)F)c1
InChIInChI=1S/C27H28F4N6O/c28-26(1-2-26)22-33-21(34-35-22)19-9-25(10-19)14-37(15-25)23(38)36-12-24(13-36)7-18(8-24)4-16-3-17(11-32)6-20(5-16)27(29,30)31/h3,5-6,18-19H,1-2,4,7-10,12-15H2,(H,33,34,35)
InChIKeyBOXGBVVWYFXMJV-UHFFFAOYSA-N
XLogP4.91
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[[2-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile (CID 169105111) is 3-[[2-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[[2-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[[2-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5nc(C6(F)CC6)n[nH]5)C4)C2)C3)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[2-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is BOXGBVVWYFXMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O/c28-26(1-2-26)22-33-21(34-35-22)19-9-25(10-19)14-37(15-25)23(38)36-12-24(13-36)7-18(8-24)4-16-3-17(11-32)6-20(5-16)27(29,30)31/h3,5-6,18-19H,1-2,4,7-10,12-15H2,(H,33,34,35).
What are the key properties of 3-[[2-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile?
3-[[2-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 528.55 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 169105111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).