[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

C24H29F2N5O — CID 166084118

IUPAC[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
SMILESCCc1ncnn1C1CC2(C1)CN(C(=O)N1CC3(CC(Cc4ccc(F)cc4F)C3)C1)C2
InChIInChI=1S/C24H29F2N5O/c1-2-21-27-15-28-31(21)19-9-24(10-19)13-30(14-24)22(32)29-11-23(12-29)7-16(8-23)5-17-3-4-18(25)6-20(17)26/h3-4,6,15-16,19H,2,5,7-14H2,1H3
InChIKeyHWKUGMXLCFRHCR-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.83
Rot. Bonds4

About [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

[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 (PubChem CID 166084118) has the molecular formula C24H29F2N5O and a molecular weight of 441.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166084118
Molecular FormulaC24H29F2N5O
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name[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
SMILESCCc1ncnn1C1CC2(C1)CN(C(=O)N1CC3(CC(Cc4ccc(F)cc4F)C3)C1)C2
InChIInChI=1S/C24H29F2N5O/c1-2-21-27-15-28-31(21)19-9-24(10-19)13-30(14-24)22(32)29-11-23(12-29)7-16(8-23)5-17-3-4-18(25)6-20(17)26/h3-4,6,15-16,19H,2,5,7-14H2,1H3
InChIKeyHWKUGMXLCFRHCR-UHFFFAOYSA-N
XLogP3.83
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [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 with MolForge

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Related Compounds

1-[[1-(4-Fluorophenyl)cyclobutyl]methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53555203
[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
[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-(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
[6-[(2,4-Difluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084155

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCc1ncnn1C1CC2(C1)CN(C(=O)N1CC3(CC(Cc4ccc(F)cc4F)C3)C1)C2.
What is the InChIKey of [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?
The InChIKey is HWKUGMXLCFRHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O/c1-2-21-27-15-28-31(21)19-9-24(10-19)13-30(14-24)22(32)29-11-23(12-29)7-16(8-23)5-17-3-4-18(25)6-20(17)26/h3-4,6,15-16,19H,2,5,7-14H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 441.53 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166084118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).