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

C27H32FN5O2 — CID 169104634

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-(3-fluoro-5-methoxyphenyl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
SMILESCOc1cc(F)cc(C23CC(C4CN(C(=O)N5CC6(CC(c7n[nH]c(C8CC8)n7)C6)C5)C4)(C2)C3)c1
InChIInChI=1S/C27H32FN5O2/c1-35-21-5-18(4-20(28)6-21)26-11-27(12-26,13-26)19-9-32(10-19)24(34)33-14-25(15-33)7-17(8-25)23-29-22(30-31-23)16-2-3-16/h4-6,16-17,19H,2-3,7-15H2,1H3,(H,29,30,31)
InChIKeyAHNWSTYEHXLCDK-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.18
Rot. Bonds5

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-(3-fluoro-5-methoxyphenyl)-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-(3-fluoro-5-methoxyphenyl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone (PubChem CID 169104634) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 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-(3-fluoro-5-methoxyphenyl)-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-(3-fluoro-5-methoxyphenyl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
PubChem CID169104634
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-(3-fluoro-5-methoxyphenyl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
SMILESCOc1cc(F)cc(C23CC(C4CN(C(=O)N5CC6(CC(c7n[nH]c(C8CC8)n7)C6)C5)C4)(C2)C3)c1
InChIInChI=1S/C27H32FN5O2/c1-35-21-5-18(4-20(28)6-21)26-11-27(12-26,13-26)19-9-32(10-19)24(34)33-14-25(15-33)7-17(8-25)23-29-22(30-31-23)16-2-3-16/h4-6,16-17,19H,2-3,7-15H2,1H3,(H,29,30,31)
InChIKeyAHNWSTYEHXLCDK-UHFFFAOYSA-N
XLogP4.18
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-(3-fluoro-5-methoxyphenyl)-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-(3-fluoro-5-methoxyphenyl)-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-(3-fluoro-5-methoxyphenyl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone (CID 169104634) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-(3-fluoro-5-methoxyphenyl)-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-(3-fluoro-5-methoxyphenyl)-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-(3-fluoro-5-methoxyphenyl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone is COc1cc(F)cc(C23CC(C4CN(C(=O)N5CC6(CC(c7n[nH]c(C8CC8)n7)C6)C5)C4)(C2)C3)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-(3-fluoro-5-methoxyphenyl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone?
The InChIKey is AHNWSTYEHXLCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-35-21-5-18(4-20(28)6-21)26-11-27(12-26,13-26)19-9-32(10-19)24(34)33-14-25(15-33)7-17(8-25)23-29-22(30-31-23)16-2-3-16/h4-6,16-17,19H,2-3,7-15H2,1H3,(H,29,30,31).
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-(3-fluoro-5-methoxyphenyl)-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-(3-fluoro-5-methoxyphenyl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone has a molecular weight of 477.58 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-(3-fluoro-5-methoxyphenyl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone is sourced from PubChem (CID 169104634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).