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

C27H33F2N7O — CID 169104598

IUPAC[3-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC(C23CC(c4cc(C5CC5)[nH]n4)(C2)C3)C1)N1CC2(CC(c3n[nH]c(C4CC(F)(F)C4)n3)C2)C1
InChIInChI=1S/C27H33F2N7O/c28-27(29)6-17(7-27)22-30-21(33-34-22)16-4-24(5-16)13-36(14-24)23(37)35-8-18(9-35)25-10-26(11-25,12-25)20-3-19(31-32-20)15-1-2-15/h3,15-18H,1-2,4-14H2,(H,31,32)(H,30,33,34)
InChIKeyIMPBIILIZNLWEW-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.27
Rot. Bonds5

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

[3-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104598) has the molecular formula C27H33F2N7O and a molecular weight of 509.61 g/mol. Its IUPAC name is [3-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[3-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104598
Molecular FormulaC27H33F2N7O
Molecular Weight509.61 g/mol
Exact Mass509.27
IUPAC Name[3-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC(C23CC(c4cc(C5CC5)[nH]n4)(C2)C3)C1)N1CC2(CC(c3n[nH]c(C4CC(F)(F)C4)n3)C2)C1
InChIInChI=1S/C27H33F2N7O/c28-27(29)6-17(7-27)22-30-21(33-34-22)16-4-24(5-16)13-36(14-24)23(37)35-8-18(9-35)25-10-26(11-25,12-25)20-3-19(31-32-20)15-1-2-15/h3,15-18H,1-2,4-14H2,(H,31,32)(H,30,33,34)
InChIKeyIMPBIILIZNLWEW-UHFFFAOYSA-N
XLogP4.27
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [3-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104598) is [3-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [3-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [3-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC(C23CC(c4cc(C5CC5)[nH]n4)(C2)C3)C1)N1CC2(CC(c3n[nH]c(C4CC(F)(F)C4)n3)C2)C1.
What is the InChIKey of [3-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is IMPBIILIZNLWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N7O/c28-27(29)6-17(7-27)22-30-21(33-34-22)16-4-24(5-16)13-36(14-24)23(37)35-8-18(9-35)25-10-26(11-25,12-25)20-3-19(31-32-20)15-1-2-15/h3,15-18H,1-2,4-14H2,(H,31,32)(H,30,33,34).
What are the key properties of [3-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[3-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 509.61 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(5-cyclopropyl-1H-pyrazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).