3-[8-chloro-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol

C25H26ClF3N8O — CID 167389343

IUPAC3-[8-chloro-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol
SMILESCc1nccnc1N1CC2(C1)CN(c1nnc3n1-c1ccc(Cl)cc1CN(C1CC(O)(C(F)(F)F)C1)C3)C2
InChIInChI=1S/C25H26ClF3N8O/c1-15-21(31-5-4-30-15)35-11-23(12-35)13-36(14-23)22-33-32-20-10-34(18-7-24(38,8-18)25(27,28)29)9-16-6-17(26)2-3-19(16)37(20)22/h2-6,18,38H,7-14H2,1H3
InChIKeyXRFNDMNNBSSYDI-UHFFFAOYSA-N
MW546.99 g/mol
LogP3.12
Rot. Bonds3

About 3-[8-chloro-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol

3-[8-chloro-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol (PubChem CID 167389343) has the molecular formula C25H26ClF3N8O and a molecular weight of 546.99 g/mol. Its IUPAC name is 3-[8-chloro-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol.

Molecular Properties

Compound Name3-[8-chloro-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol
PubChem CID167389343
Molecular FormulaC25H26ClF3N8O
Molecular Weight546.99 g/mol
Exact Mass546.19
IUPAC Name3-[8-chloro-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol
SMILESCc1nccnc1N1CC2(C1)CN(c1nnc3n1-c1ccc(Cl)cc1CN(C1CC(O)(C(F)(F)F)C1)C3)C2
InChIInChI=1S/C25H26ClF3N8O/c1-15-21(31-5-4-30-15)35-11-23(12-35)13-36(14-23)22-33-32-20-10-34(18-7-24(38,8-18)25(27,28)29)9-16-6-17(26)2-3-19(16)37(20)22/h2-6,18,38H,7-14H2,1H3
InChIKeyXRFNDMNNBSSYDI-UHFFFAOYSA-N
XLogP3.12
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.99
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[8-chloro-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol with MolForge

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Related Compounds

[6-[8-chloro-5-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-fluorocyclopropyl)methanone
CID 167389961
8-chloro-5-cyclopropyl-1-[6-(3-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389819
3-[8-chloro-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol
CID 159172119
8-chloro-5-[(1-fluorocyclopropyl)methyl]-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389216
8-chloro-5-cyclopropyl-1-[6-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389363
3-[8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol
CID 137486195
8-chloro-5-cyclopropyl-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389663
8-chloro-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485710
3-[2-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-6-yl]-5-methyl-1,2,4-oxadiazole
CID 167389542
8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167390035
3-[8-chloro-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide
CID 167389963
8-chloro-1-[6-(6-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389882

Frequently Asked Questions

What is the IUPAC name of 3-[8-chloro-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol?
The IUPAC name of 3-[8-chloro-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol (CID 167389343) is 3-[8-chloro-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol.
What is the SMILES notation for 3-[8-chloro-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol?
The canonical SMILES for 3-[8-chloro-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol is Cc1nccnc1N1CC2(C1)CN(c1nnc3n1-c1ccc(Cl)cc1CN(C1CC(O)(C(F)(F)F)C1)C3)C2.
What is the InChIKey of 3-[8-chloro-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol?
The InChIKey is XRFNDMNNBSSYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N8O/c1-15-21(31-5-4-30-15)35-11-23(12-35)13-36(14-23)22-33-32-20-10-34(18-7-24(38,8-18)25(27,28)29)9-16-6-17(26)2-3-19(16)37(20)22/h2-6,18,38H,7-14H2,1H3.
What are the key properties of 3-[8-chloro-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol?
3-[8-chloro-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol has a molecular weight of 546.99 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-chloro-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-1-(trifluoromethyl)cyclobutan-1-ol is sourced from PubChem (CID 167389343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).