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

C27H26ClF3N8 — CID 140961036

IUPAC2-[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
SMILESCC1(C(F)(F)F)CC(N2Cc3cc(Cl)ccc3-n3c(nnc3C3CC4(C3)CN(c3nccc(C#N)n3)C4)C2)C1
InChIInChI=1S/C27H26ClF3N8/c1-25(27(29,30)31)9-20(10-25)37-12-16-6-18(28)2-3-21(16)39-22(13-37)35-36-23(39)17-7-26(8-17)14-38(15-26)24-33-5-4-19(11-32)34-24/h2-6,17,20H,7-10,12-15H2,1H3
InChIKeyQVPADUAFIILZAK-UHFFFAOYSA-N
MW555.01 g/mol
LogP5.01
Rot. Bonds3

About 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

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 (PubChem CID 140961036) has the molecular formula C27H26ClF3N8 and a molecular weight of 555.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID140961036
Molecular FormulaC27H26ClF3N8
Molecular Weight555.01 g/mol
Exact Mass554.19
IUPAC Name2-[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
SMILESCC1(C(F)(F)F)CC(N2Cc3cc(Cl)ccc3-n3c(nnc3C3CC4(C3)CN(c3nccc(C#N)n3)C4)C2)C1
InChIInChI=1S/C27H26ClF3N8/c1-25(27(29,30)31)9-20(10-25)37-12-16-6-18(28)2-3-21(16)39-22(13-37)35-36-23(39)17-7-26(8-17)14-38(15-26)24-33-5-4-19(11-32)34-24/h2-6,17,20H,7-10,12-15H2,1H3
InChIKeyQVPADUAFIILZAK-UHFFFAOYSA-N
XLogP5.01
TPSA86.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.01
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-methyl-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 140961035
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-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
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-(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
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-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
6-[6-[8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyridine-2-carbonitrile
CID 137486400
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C(F)(F)F)CC(N2Cc3cc(Cl)ccc3-n3c(nnc3C3CC4(C3)CN(c3nccc(C#N)n3)C4)C2)C1.
What is the InChIKey of 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?
The InChIKey is QVPADUAFIILZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N8/c1-25(27(29,30)31)9-20(10-25)37-12-16-6-18(28)2-3-21(16)39-22(13-37)35-36-23(39)17-7-26(8-17)14-38(15-26)24-33-5-4-19(11-32)34-24/h2-6,17,20H,7-10,12-15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 555.01 g/mol, XLogP of 5.01, 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-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 is sourced from PubChem (CID 140961036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).