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

C27H26ClF2N7 — CID 137486400

IUPAC6-[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
SMILESCC1(N2Cc3cc(Cl)ccc3-n3c(nnc3C3CC4(C3)CN(c3cccc(C#N)n3)C4)C2)CC(F)(F)C1
InChIInChI=1S/C27H26ClF2N7/c1-25(13-27(29,30)14-25)36-11-17-7-19(28)5-6-21(17)37-23(12-36)33-34-24(37)18-8-26(9-18)15-35(16-26)22-4-2-3-20(10-31)32-22/h2-7,18H,8-9,11-16H2,1H3
InChIKeyDITYCIUAAVCSNZ-UHFFFAOYSA-N
MW522.00 g/mol
LogP5.07
Rot. Bonds3

About 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

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 (PubChem CID 137486400) has the molecular formula C27H26ClF2N7 and a molecular weight of 522.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID137486400
Molecular FormulaC27H26ClF2N7
Molecular Weight522.00 g/mol
Exact Mass521.19
IUPAC Name6-[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
SMILESCC1(N2Cc3cc(Cl)ccc3-n3c(nnc3C3CC4(C3)CN(c3cccc(C#N)n3)C4)C2)CC(F)(F)C1
InChIInChI=1S/C27H26ClF2N7/c1-25(13-27(29,30)14-25)36-11-17-7-19(28)5-6-21(17)37-23(12-36)33-34-24(37)18-8-26(9-18)15-35(16-26)22-4-2-3-20(10-31)32-22/h2-7,18H,8-9,11-16H2,1H3
InChIKeyDITYCIUAAVCSNZ-UHFFFAOYSA-N
XLogP5.07
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486521
6-[6-[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-azaspiro[3.3]heptan-2-yl]-2-methylpyridine-3-carbonitrile
CID 167416611
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
8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-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 137486169
8-chloro-5-(1-methylcyclopropyl)-1-(2-pyrimidin-4-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485304
8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486516
2-[8-chloro-1-[2-(2-methylpyrimidin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
CID 137486929
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
1-[8-chloro-1-[2-(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]propan-1-one
CID 137485103
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
8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486191
6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 137485149

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(N2Cc3cc(Cl)ccc3-n3c(nnc3C3CC4(C3)CN(c3cccc(C#N)n3)C4)C2)CC(F)(F)C1.
What is the InChIKey of 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?
The InChIKey is DITYCIUAAVCSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N7/c1-25(13-27(29,30)14-25)36-11-17-7-19(28)5-6-21(17)37-23(12-36)33-34-24(37)18-8-26(9-18)15-35(16-26)22-4-2-3-20(10-31)32-22/h2-7,18H,8-9,11-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 522.00 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137486400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).