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

C27H30F3N5O4S — CID 169104875

IUPAC[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(C23CC(c4ccc(S(=O)(=O)C(F)(F)F)cc4)(C2)C3)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
InChIInChI=1S/C27H30F3N5O4S/c28-27(29,30)40(38,39)19-3-1-17(2-4-19)24-11-25(12-24,13-24)18-9-34(10-18)22(36)35-14-23(15-35)7-16(8-23)20-31-21(33-32-20)26(37)5-6-26/h1-4,16,18,37H,5-15H2,(H,31,32,33)
InChIKeyURIRMNJEGDMLBH-UHFFFAOYSA-N
MW577.63 g/mol
LogP3.43
Rot. Bonds5

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

[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone (PubChem CID 169104875) has the molecular formula C27H30F3N5O4S and a molecular weight of 577.63 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
PubChem CID169104875
Molecular FormulaC27H30F3N5O4S
Molecular Weight577.63 g/mol
Exact Mass577.20
IUPAC Name[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(C23CC(c4ccc(S(=O)(=O)C(F)(F)F)cc4)(C2)C3)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
InChIInChI=1S/C27H30F3N5O4S/c28-27(29,30)40(38,39)19-3-1-17(2-4-19)24-11-25(12-24,13-24)18-9-34(10-18)22(36)35-14-23(15-35)7-16(8-23)20-31-21(33-32-20)26(37)5-6-26/h1-4,16,18,37H,5-15H2,(H,31,32,33)
InChIKeyURIRMNJEGDMLBH-UHFFFAOYSA-N
XLogP3.43
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[4-(trifluoromethylsulfonyl)phenyl]-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-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone (CID 169104875) is [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone.
What is the SMILES notation for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone is O=C(N1CC(C23CC(c4ccc(S(=O)(=O)C(F)(F)F)cc4)(C2)C3)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1.
What is the InChIKey of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
The InChIKey is URIRMNJEGDMLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O4S/c28-27(29,30)40(38,39)19-3-1-17(2-4-19)24-11-25(12-24,13-24)18-9-34(10-18)22(36)35-14-23(15-35)7-16(8-23)20-31-21(33-32-20)26(37)5-6-26/h1-4,16,18,37H,5-15H2,(H,31,32,33).
What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone has a molecular weight of 577.63 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone is sourced from PubChem (CID 169104875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).