2-[4-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile

C24H24ClFN8O — CID 137485868

IUPAC2-[4-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC3(F)COC3)C4)CC2)n1
InChIInChI=1S/C24H24ClFN8O/c25-18-1-2-20-17(9-18)11-32(13-24(26)14-35-15-24)12-21-30-31-22(34(20)21)16-4-7-33(8-5-16)23-28-6-3-19(10-27)29-23/h1-3,6,9,16H,4-5,7-8,11-15H2
InChIKeyDLJQEVLAYJGKRY-UHFFFAOYSA-N
MW494.96 g/mol
LogP3.02
Rot. Bonds4

About 2-[4-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile

2-[4-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 137485868) has the molecular formula C24H24ClFN8O and a molecular weight of 494.96 g/mol. Its IUPAC name is 2-[4-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile
PubChem CID137485868
Molecular FormulaC24H24ClFN8O
Molecular Weight494.96 g/mol
Exact Mass494.17
IUPAC Name2-[4-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC3(F)COC3)C4)CC2)n1
InChIInChI=1S/C24H24ClFN8O/c25-18-1-2-20-17(9-18)11-32(13-24(26)14-35-15-24)12-21-30-31-22(34(20)21)16-4-7-33(8-5-16)23-28-6-3-19(10-27)29-23/h1-3,6,9,16H,4-5,7-8,11-15H2
InChIKeyDLJQEVLAYJGKRY-UHFFFAOYSA-N
XLogP3.02
TPSA95.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile with MolForge

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Related Compounds

8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486084
8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485882
1-[[8-chloro-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile
CID 137486864
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-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486020
8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485912
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-1-[2-[2,4-difluoro-3-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486016
8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[2-(6-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485724
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
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
[6-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-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 137485594

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[4-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile (CID 137485868) is 2-[4-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[4-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[4-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile is N#Cc1ccnc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC3(F)COC3)C4)CC2)n1.
What is the InChIKey of 2-[4-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is DLJQEVLAYJGKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN8O/c25-18-1-2-20-17(9-18)11-32(13-24(26)14-35-15-24)12-21-30-31-22(34(20)21)16-4-7-33(8-5-16)23-28-6-3-19(10-27)29-23/h1-3,6,9,16H,4-5,7-8,11-15H2.
What are the key properties of 2-[4-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile?
2-[4-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 494.96 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 137485868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).