[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C25H29F2N5O — CID 166083942

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cc3ccc(F)c(F)c3)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C25H29F2N5O/c26-20-4-1-16(6-21(20)27)5-17-7-24(8-17)11-30(12-24)23(33)31-13-25(14-31)9-19(10-25)32-15-28-22(29-32)18-2-3-18/h1,4,6,15,17-19H,2-3,5,7-14H2
InChIKeyIBCADYRHTOYUDP-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.15
Rot. Bonds4

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166083942) has the molecular formula C25H29F2N5O and a molecular weight of 453.54 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166083942
Molecular FormulaC25H29F2N5O
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Cc3ccc(F)c(F)c3)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C25H29F2N5O/c26-20-4-1-16(6-21(20)27)5-17-7-24(8-17)11-30(12-24)23(33)31-13-25(14-31)9-19(10-25)32-15-28-22(29-32)18-2-3-18/h1,4,6,15,17-19H,2-3,5,7-14H2
InChIKeyIBCADYRHTOYUDP-UHFFFAOYSA-N
XLogP4.15
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Related Compounds

1-[[1-(4-Fluorophenyl)cyclopropyl]methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53500814
1-[[1-(4-Fluorophenyl)cyclobutyl]methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53555203
[6-[(2,4-Difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-propan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166083944
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 166083971
[6-(3-Butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084007
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084049
[6-(3-Cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084053
3-Cyclopropyl-1-spiro[3.3]heptan-2-yl-1,2,4-triazole;1-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]ethanone
CID 166084071
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-[2-(difluoromethyl)phenyl]ethynyl]azetidin-1-yl]methanone
CID 166084087
[6-[(2,4-Difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(5-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084118
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[(2-fluoro-5-sulfanylphenyl)methyl]piperidin-1-yl]methanone
CID 166084122
[6-[(4-Dimethylphosphanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084141

Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166083942) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(Cc3ccc(F)c(F)c3)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.
What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is IBCADYRHTOYUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O/c26-20-4-1-16(6-21(20)27)5-17-7-24(8-17)11-30(12-24)23(33)31-13-25(14-31)9-19(10-25)32-15-28-22(29-32)18-2-3-18/h1,4,6,15,17-19H,2-3,5,7-14H2.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 453.54 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(3,4-difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166083942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).