[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[difluoro-[4-(trifluoromethyl)phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone

C28H30F5N5O — CID 169104595

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[difluoro-[4-(trifluoromethyl)phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(C23CC(C(F)(F)c4ccc(C(F)(F)F)cc4)(C2)C3)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C28H30F5N5O/c29-27(30,18-3-5-19(6-4-18)28(31,32)33)26-11-25(12-26,13-26)20-9-37(10-20)23(39)38-14-24(15-38)7-17(8-24)22-34-21(35-36-22)16-1-2-16/h3-6,16-17,20H,1-2,7-15H2,(H,34,35,36)
InChIKeyGSAKWAUTQNYVRG-UHFFFAOYSA-N
MW547.57 g/mol
LogP5.89
Rot. Bonds5

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[difluoro-[4-(trifluoromethyl)phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[difluoro-[4-(trifluoromethyl)phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone (PubChem CID 169104595) has the molecular formula C28H30F5N5O and a molecular weight of 547.57 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[difluoro-[4-(trifluoromethyl)phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[difluoro-[4-(trifluoromethyl)phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
PubChem CID169104595
Molecular FormulaC28H30F5N5O
Molecular Weight547.57 g/mol
Exact Mass547.24
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[difluoro-[4-(trifluoromethyl)phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(C23CC(C(F)(F)c4ccc(C(F)(F)F)cc4)(C2)C3)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C28H30F5N5O/c29-27(30,18-3-5-19(6-4-18)28(31,32)33)26-11-25(12-26,13-26)20-9-37(10-20)23(39)38-14-24(15-38)7-17(8-24)22-34-21(35-36-22)16-1-2-16/h3-6,16-17,20H,1-2,7-15H2,(H,34,35,36)
InChIKeyGSAKWAUTQNYVRG-UHFFFAOYSA-N
XLogP5.89
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[difluoro-[4-(trifluoromethyl)phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[difluoro-[4-(trifluoromethyl)phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[difluoro-[4-(trifluoromethyl)phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone (CID 169104595) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[difluoro-[4-(trifluoromethyl)phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone.
What is the SMILES notation for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[difluoro-[4-(trifluoromethyl)phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[difluoro-[4-(trifluoromethyl)phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone is O=C(N1CC(C23CC(C(F)(F)c4ccc(C(F)(F)F)cc4)(C2)C3)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[difluoro-[4-(trifluoromethyl)phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
The InChIKey is GSAKWAUTQNYVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F5N5O/c29-27(30,18-3-5-19(6-4-18)28(31,32)33)26-11-25(12-26,13-26)20-9-37(10-20)23(39)38-14-24(15-38)7-17(8-24)22-34-21(35-36-22)16-1-2-16/h3-6,16-17,20H,1-2,7-15H2,(H,34,35,36).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[difluoro-[4-(trifluoromethyl)phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[difluoro-[4-(trifluoromethyl)phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone has a molecular weight of 547.57 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[difluoro-[4-(trifluoromethyl)phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone is sourced from PubChem (CID 169104595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).