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

C25H27ClN8 — CID 137486864

IUPAC1-[[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
SMILESCc1ccnc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC3(C#N)CC3)C4)CC2)n1
InChIInChI=1S/C25H27ClN8/c1-17-4-9-28-24(29-17)33-10-5-18(6-11-33)23-31-30-22-14-32(16-25(15-27)7-8-25)13-19-12-20(26)2-3-21(19)34(22)23/h2-4,9,12,18H,5-8,10-11,13-14,16H2,1H3
InChIKeyCUWLCGUAUFZVEJ-UHFFFAOYSA-N
MW475.00 g/mol
LogP4.02
Rot. Bonds4

About 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

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 (PubChem CID 137486864) has the molecular formula C25H27ClN8 and a molecular weight of 475.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID137486864
Molecular FormulaC25H27ClN8
Molecular Weight475.00 g/mol
Exact Mass474.20
IUPAC Name1-[[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
SMILESCc1ccnc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC3(C#N)CC3)C4)CC2)n1
InChIInChI=1S/C25H27ClN8/c1-17-4-9-28-24(29-17)33-10-5-18(6-11-33)23-31-30-22-14-32(16-25(15-27)7-8-25)13-19-12-20(26)2-3-21(19)34(22)23/h2-4,9,12,18H,5-8,10-11,13-14,16H2,1H3
InChIKeyCUWLCGUAUFZVEJ-UHFFFAOYSA-N
XLogP4.02
TPSA86.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.00
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 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-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
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
1-[[8-chloro-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]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile
CID 137486759
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
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-(4,6-dimethyl-2-pyridinyl)piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485740
8-chloro-5-cyclopropyl-1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485520
2-[8-chloro-1-[1-(5-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
CID 137486917
8-chloro-5-cyclopropyl-1-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485290
1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[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]ethyl]-N-methylpentan-3-amine;hydrochloride
CID 142777614
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccnc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC3(C#N)CC3)C4)CC2)n1.
What is the InChIKey of 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?
The InChIKey is CUWLCGUAUFZVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8/c1-17-4-9-28-24(29-17)33-10-5-18(6-11-33)23-31-30-22-14-32(16-25(15-27)7-8-25)13-19-12-20(26)2-3-21(19)34(22)23/h2-4,9,12,18H,5-8,10-11,13-14,16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 475.00 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137486864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).