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

C24H29F5N8O — CID 169104527

IUPAC[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESCn1ncc(C(F)(F)F)c1CN1CC2(C1)CN(C(=O)N1CC3(CC(c4n[nH]c(C5CC(F)(F)C5)n4)C3)C1)C2
InChIInChI=1S/C24H29F5N8O/c1-34-17(16(6-30-34)24(27,28)29)7-35-8-22(9-35)12-37(13-22)20(38)36-10-21(11-36)2-14(3-21)18-31-19(33-32-18)15-4-23(25,26)5-15/h6,14-15H,2-5,7-13H2,1H3,(H,31,32,33)
InChIKeyPQJPINHVFXCVAD-UHFFFAOYSA-N
MW540.54 g/mol
LogP3.19
Rot. Bonds4

About [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-4-(trifluoromethyl)pyrazol-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-[[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104527) has the molecular formula C24H29F5N8O and a molecular weight of 540.54 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-[[1-methyl-4-(trifluoromethyl)pyrazol-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-[[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104527
Molecular FormulaC24H29F5N8O
Molecular Weight540.54 g/mol
Exact Mass540.24
IUPAC Name[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESCn1ncc(C(F)(F)F)c1CN1CC2(C1)CN(C(=O)N1CC3(CC(c4n[nH]c(C5CC(F)(F)C5)n4)C3)C1)C2
InChIInChI=1S/C24H29F5N8O/c1-34-17(16(6-30-34)24(27,28)29)7-35-8-22(9-35)12-37(13-22)20(38)36-10-21(11-36)2-14(3-21)18-31-19(33-32-18)15-4-23(25,26)5-15/h6,14-15H,2-5,7-13H2,1H3,(H,31,32,33)
InChIKeyPQJPINHVFXCVAD-UHFFFAOYSA-N
XLogP3.19
TPSA86.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 53.19
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-[[1-methyl-4-(trifluoromethyl)pyrazol-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-[[1-methyl-4-(trifluoromethyl)pyrazol-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-[[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone (CID 169104527) is [6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-4-(trifluoromethyl)pyrazol-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-[[1-methyl-4-(trifluoromethyl)pyrazol-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-[[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone is Cn1ncc(C(F)(F)F)c1CN1CC2(C1)CN(C(=O)N1CC3(CC(c4n[nH]c(C5CC(F)(F)C5)n4)C3)C1)C2.
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-[[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is PQJPINHVFXCVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F5N8O/c1-34-17(16(6-30-34)24(27,28)29)7-35-8-22(9-35)12-37(13-22)20(38)36-10-21(11-36)2-14(3-21)18-31-19(33-32-18)15-4-23(25,26)5-15/h6,14-15H,2-5,7-13H2,1H3,(H,31,32,33).
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-[[1-methyl-4-(trifluoromethyl)pyrazol-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-[[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 540.54 g/mol, XLogP of 3.19, 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-[[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).