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

C26H28ClF3N6O — CID 137486191

IUPAC8-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
SMILESCOc1cc(F)cnc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C2(C)CC(F)(F)C2)C3)CC1
InChIInChI=1S/C26H28ClF3N6O/c1-25(14-26(29,30)15-25)35-12-17-9-18(27)3-4-20(17)36-22(13-35)32-33-23(36)16-5-7-34(8-6-16)24-21(37-2)10-19(28)11-31-24/h3-4,9-11,16H,5-8,12-15H2,1-2H3
InChIKeyQSCIASXQDAOWHI-UHFFFAOYSA-N
MW533.00 g/mol
LogP5.35
Rot. Bonds4

About 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

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 (PubChem CID 137486191) has the molecular formula C26H28ClF3N6O and a molecular weight of 533.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID137486191
Molecular FormulaC26H28ClF3N6O
Molecular Weight533.00 g/mol
Exact Mass532.20
IUPAC Name8-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
SMILESCOc1cc(F)cnc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C2(C)CC(F)(F)C2)C3)CC1
InChIInChI=1S/C26H28ClF3N6O/c1-25(14-26(29,30)15-25)35-12-17-9-18(27)3-4-20(17)36-22(13-35)32-33-23(36)16-5-7-34(8-6-16)24-21(37-2)10-19(28)11-31-24/h3-4,9-11,16H,5-8,12-15H2,1-2H3
InChIKeyQSCIASXQDAOWHI-UHFFFAOYSA-N
XLogP5.35
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.00
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485826
8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485798
8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485833
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
8-chloro-5-(1-methylcyclopropyl)-1-piperidin-4-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486974
2-[8-chloro-1-[2-(5-fluoro-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]-N,N-dimethylacetamide
CID 137486450
8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485618
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
8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486039
8-chloro-1-(1-pyrazin-2-ylpiperidin-4-yl)-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485705
methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate
CID 21064041

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(F)cnc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C2(C)CC(F)(F)C2)C3)CC1.
What is the InChIKey of 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?
The InChIKey is QSCIASXQDAOWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N6O/c1-25(14-26(29,30)15-25)35-12-17-9-18(27)3-4-20(17)36-22(13-35)32-33-23(36)16-5-7-34(8-6-16)24-21(37-2)10-19(28)11-31-24/h3-4,9-11,16H,5-8,12-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 533.00 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137486191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).