[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone

C23H26F5N7OS — CID 169104437

IUPAC[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(c3n[nH]c(C4CC(F)(F)C4)n3)C2)C1)N1CC2(CN(Cc3cc(C(F)(F)F)ns3)C2)C1
InChIInChI=1S/C23H26F5N7OS/c24-22(25)4-14(5-22)18-29-17(30-31-18)13-2-20(3-13)9-34(10-20)19(36)35-11-21(12-35)7-33(8-21)6-15-1-16(32-37-15)23(26,27)28/h1,13-14H,2-12H2,(H,29,30,31)
InChIKeyDYSWVWNNKSCMGU-UHFFFAOYSA-N
MW543.57 g/mol
LogP3.91
Rot. Bonds4

About [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone

[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104437) has the molecular formula C23H26F5N7OS and a molecular weight of 543.57 g/mol. Its IUPAC name is [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104437
Molecular FormulaC23H26F5N7OS
Molecular Weight543.57 g/mol
Exact Mass543.18
IUPAC Name[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(c3n[nH]c(C4CC(F)(F)C4)n3)C2)C1)N1CC2(CN(Cc3cc(C(F)(F)F)ns3)C2)C1
InChIInChI=1S/C23H26F5N7OS/c24-22(25)4-14(5-22)18-29-17(30-31-18)13-2-20(3-13)9-34(10-20)19(36)35-11-21(12-35)7-33(8-21)6-15-1-16(32-37-15)23(26,27)28/h1,13-14H,2-12H2,(H,29,30,31)
InChIKeyDYSWVWNNKSCMGU-UHFFFAOYSA-N
XLogP3.91
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone (CID 169104437) is [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(c3n[nH]c(C4CC(F)(F)C4)n3)C2)C1)N1CC2(CN(Cc3cc(C(F)(F)F)ns3)C2)C1.
What is the InChIKey of [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is DYSWVWNNKSCMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F5N7OS/c24-22(25)4-14(5-22)18-29-17(30-31-18)13-2-20(3-13)9-34(10-20)19(36)35-11-21(12-35)7-33(8-21)6-15-1-16(32-37-15)23(26,27)28/h1,13-14H,2-12H2,(H,29,30,31).
What are the key properties of [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 543.57 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).