2-[8-chloro-1-[2-(5-ethyl-2,4-difluorophenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropanenitrile

C28H29ClF2N6 — CID 142492865

IUPAC2-[8-chloro-1-[2-(5-ethyl-2,4-difluorophenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropanenitrile
SMILESCCc1cc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C(C)(C)C#N)C5)C3)C2)c(F)cc1F
InChIInChI=1S/C28H29ClF2N6/c1-4-17-8-24(22(31)9-21(17)30)35-15-28(16-35)10-19(11-28)26-34-33-25-13-36(27(2,3)14-32)12-18-7-20(29)5-6-23(18)37(25)26/h5-9,19H,4,10-13,15-16H2,1-3H3
InChIKeyFYLHEQJNFRRMKG-UHFFFAOYSA-N
MW523.03 g/mol
LogP5.76
Rot. Bonds4

About 2-[8-chloro-1-[2-(5-ethyl-2,4-difluorophenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropanenitrile

2-[8-chloro-1-[2-(5-ethyl-2,4-difluorophenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropanenitrile (PubChem CID 142492865) has the molecular formula C28H29ClF2N6 and a molecular weight of 523.03 g/mol. Its IUPAC name is 2-[8-chloro-1-[2-(5-ethyl-2,4-difluorophenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[8-chloro-1-[2-(5-ethyl-2,4-difluorophenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropanenitrile
PubChem CID142492865
Molecular FormulaC28H29ClF2N6
Molecular Weight523.03 g/mol
Exact Mass522.21
IUPAC Name2-[8-chloro-1-[2-(5-ethyl-2,4-difluorophenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropanenitrile
SMILESCCc1cc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C(C)(C)C#N)C5)C3)C2)c(F)cc1F
InChIInChI=1S/C28H29ClF2N6/c1-4-17-8-24(22(31)9-21(17)30)35-15-28(16-35)10-19(11-28)26-34-33-25-13-36(27(2,3)14-32)12-18-7-20(29)5-6-23(18)37(25)26/h5-9,19H,4,10-13,15-16H2,1-3H3
InChIKeyFYLHEQJNFRRMKG-UHFFFAOYSA-N
XLogP5.76
TPSA60.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.03
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[8-chloro-1-[2-(5-ethyl-2,4-difluorophenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropanenitrile 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

8-chloro-1-[2-(2,4-difluoro-3-methylphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 158830401
[6-[8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 137485803
8-chloro-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486188
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
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
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-[8-chloro-1-[2-(5-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
CID 137486921
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
2-[8-chloro-1-[2-[3-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
CID 142492891
8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485432
1-[8-chloro-1-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 137484972
8-chloro-5-ethyl-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137484932

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-1-[2-(5-ethyl-2,4-difluorophenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[8-chloro-1-[2-(5-ethyl-2,4-difluorophenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropanenitrile (CID 142492865) is 2-[8-chloro-1-[2-(5-ethyl-2,4-difluorophenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[8-chloro-1-[2-(5-ethyl-2,4-difluorophenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[8-chloro-1-[2-(5-ethyl-2,4-difluorophenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropanenitrile is CCc1cc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C(C)(C)C#N)C5)C3)C2)c(F)cc1F.
What is the InChIKey of 2-[8-chloro-1-[2-(5-ethyl-2,4-difluorophenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropanenitrile?
The InChIKey is FYLHEQJNFRRMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N6/c1-4-17-8-24(22(31)9-21(17)30)35-15-28(16-35)10-19(11-28)26-34-33-25-13-36(27(2,3)14-32)12-18-7-20(29)5-6-23(18)37(25)26/h5-9,19H,4,10-13,15-16H2,1-3H3.
What are the key properties of 2-[8-chloro-1-[2-(5-ethyl-2,4-difluorophenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropanenitrile?
2-[8-chloro-1-[2-(5-ethyl-2,4-difluorophenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropanenitrile has a molecular weight of 523.03 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-1-[2-(5-ethyl-2,4-difluorophenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropanenitrile is sourced from PubChem (CID 142492865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).