2-[6-[8-chloro-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-4-carbonitrile

C26H24ClF3N8 — CID 137486206

IUPAC2-[6-[8-chloro-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C4CC(C(F)(F)F)C4)C5)C3)C2)n1
InChIInChI=1S/C26H24ClF3N8/c27-18-1-2-21-15(5-18)11-36(20-6-17(7-20)26(28,29)30)12-22-34-35-23(38(21)22)16-8-25(9-16)13-37(14-25)24-32-4-3-19(10-31)33-24/h1-5,16-17,20H,6-9,11-14H2
InChIKeyOWJWHTSCKHUNDZ-UHFFFAOYSA-N
MW540.98 g/mol
LogP4.62
Rot. Bonds3

About 2-[6-[8-chloro-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-4-carbonitrile

2-[6-[8-chloro-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-4-carbonitrile (PubChem CID 137486206) has the molecular formula C26H24ClF3N8 and a molecular weight of 540.98 g/mol. Its IUPAC name is 2-[6-[8-chloro-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[6-[8-chloro-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-4-carbonitrile
PubChem CID137486206
Molecular FormulaC26H24ClF3N8
Molecular Weight540.98 g/mol
Exact Mass540.18
IUPAC Name2-[6-[8-chloro-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C4CC(C(F)(F)F)C4)C5)C3)C2)n1
InChIInChI=1S/C26H24ClF3N8/c27-18-1-2-21-15(5-18)11-36(20-6-17(7-20)26(28,29)30)12-22-34-35-23(38(21)22)16-8-25(9-16)13-37(14-25)24-32-4-3-19(10-31)33-24/h1-5,16-17,20H,6-9,11-14H2
InChIKeyOWJWHTSCKHUNDZ-UHFFFAOYSA-N
XLogP4.62
TPSA86.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.98
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[6-[8-chloro-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-4-carbonitrile with MolForge

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Related Compounds

2-[6-[8-chloro-5-[3-methyl-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-4-carbonitrile
CID 140961036
2-[2-[8-chloro-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile
CID 167389772
2-[2-[8-chloro-5-(2,2-difluorocyclopropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile
CID 167389571
8-chloro-1-[2-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486301
8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485482
2-[4-[8-chloro-5-(2-cyanopropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile
CID 137486891
2-[2-[8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile
CID 167389652
8-chloro-5-cyclopropyl-1-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485674
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
2-[2-[8-chloro-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile
CID 167389666
2-[2-[8-chloro-5-(1-methylcyclopropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile
CID 167389447
6-[6-[8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-fluoropyridine-2-carbonitrile
CID 137485759

Frequently Asked Questions

What is the IUPAC name of 2-[6-[8-chloro-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[6-[8-chloro-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-4-carbonitrile (CID 137486206) is 2-[6-[8-chloro-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[6-[8-chloro-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[6-[8-chloro-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-4-carbonitrile is N#Cc1ccnc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C4CC(C(F)(F)F)C4)C5)C3)C2)n1.
What is the InChIKey of 2-[6-[8-chloro-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-4-carbonitrile?
The InChIKey is OWJWHTSCKHUNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N8/c27-18-1-2-21-15(5-18)11-36(20-6-17(7-20)26(28,29)30)12-22-34-35-23(38(21)22)16-8-25(9-16)13-37(14-25)24-32-4-3-19(10-31)33-24/h1-5,16-17,20H,6-9,11-14H2.
What are the key properties of 2-[6-[8-chloro-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-4-carbonitrile?
2-[6-[8-chloro-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-4-carbonitrile has a molecular weight of 540.98 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[8-chloro-5-[3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 137486206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).