[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone;hydrofluoride

C23H32F5N5O2 — CID 166084274

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone;hydrofluoride
SMILESCC(F)(F)C1(COC2CCN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)CC2(F)F)CC1.F
InChIInChI=1S/C23H31F4N5O2.FH/c1-20(24,25)22(5-6-22)13-34-17-4-7-30(12-23(17,26)27)19(33)31-10-21(11-31)8-16(9-21)32-14-28-18(29-32)15-2-3-15;/h14-17H,2-13H2,1H3;1H
InChIKeyYJYILLWJVUHPJS-UHFFFAOYSA-N
MW505.53 g/mol
LogP4.23
Rot. Bonds6

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone;hydrofluoride

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone;hydrofluoride (PubChem CID 166084274) has the molecular formula C23H32F5N5O2 and a molecular weight of 505.53 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone;hydrofluoride.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone;hydrofluoride
PubChem CID166084274
Molecular FormulaC23H32F5N5O2
Molecular Weight505.53 g/mol
Exact Mass505.25
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone;hydrofluoride
SMILESCC(F)(F)C1(COC2CCN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)CC2(F)F)CC1.F
InChIInChI=1S/C23H31F4N5O2.FH/c1-20(24,25)22(5-6-22)13-34-17-4-7-30(12-23(17,26)27)19(33)31-10-21(11-31)8-16(9-21)32-14-28-18(29-32)15-2-3-15;/h14-17H,2-13H2,1H3;1H
InChIKeyYJYILLWJVUHPJS-UHFFFAOYSA-N
XLogP4.23
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone;hydrofluoride with MolForge

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Related Compounds

[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[8-[[1-(trifluoromethyl)cyclopropyl]methoxy]-5-azaspiro[2.5]octan-5-yl]methanone
CID 166084329
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565643
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]cyclobutyl]methanone
CID 170565844
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(2,2,2-trifluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565849
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]piperidin-1-yl]methanone
CID 170565945
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone
CID 166084275

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]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone;hydrofluoride?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone;hydrofluoride (CID 166084274) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone;hydrofluoride.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone;hydrofluoride?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone;hydrofluoride is CC(F)(F)C1(COC2CCN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)CC2(F)F)CC1.F.
What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone;hydrofluoride?
The InChIKey is YJYILLWJVUHPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F4N5O2.FH/c1-20(24,25)22(5-6-22)13-34-17-4-7-30(12-23(17,26)27)19(33)31-10-21(11-31)8-16(9-21)32-14-28-18(29-32)15-2-3-15;/h14-17H,2-13H2,1H3;1H.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone;hydrofluoride?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone;hydrofluoride has a molecular weight of 505.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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]-[4-[[1-(1,1-difluoroethyl)cyclopropyl]methoxy]-3,3-difluoropiperidin-1-yl]methanone;hydrofluoride is sourced from PubChem (CID 166084274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).