1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(1-pyrimidin-4-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

C24H26ClF2N7O2 — CID 137485342

IUPAC1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(1-pyrimidin-4-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC1c2nnc(C3CCN(c4ccncn4)CC3)n2-c2ccc(Cl)cc2CN1C(=O)OC(CF)CF
InChIInChI=1S/C24H26ClF2N7O2/c1-15-22-30-31-23(16-5-8-32(9-6-16)21-4-7-28-14-29-21)34(22)20-3-2-18(25)10-17(20)13-33(15)24(35)36-19(11-26)12-27/h2-4,7,10,14-16,19H,5-6,8-9,11-13H2,1H3
InChIKeyRLVUCFXBDPXCOF-UHFFFAOYSA-N
MW517.97 g/mol
LogP4.42
Rot. Bonds5

About 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(1-pyrimidin-4-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(1-pyrimidin-4-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 137485342) has the molecular formula C24H26ClF2N7O2 and a molecular weight of 517.97 g/mol. Its IUPAC name is 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(1-pyrimidin-4-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(1-pyrimidin-4-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
PubChem CID137485342
Molecular FormulaC24H26ClF2N7O2
Molecular Weight517.97 g/mol
Exact Mass517.18
IUPAC Name1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(1-pyrimidin-4-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC1c2nnc(C3CCN(c4ccncn4)CC3)n2-c2ccc(Cl)cc2CN1C(=O)OC(CF)CF
InChIInChI=1S/C24H26ClF2N7O2/c1-15-22-30-31-23(16-5-8-32(9-6-16)21-4-7-28-14-29-21)34(22)20-3-2-18(25)10-17(20)13-33(15)24(35)36-19(11-26)12-27/h2-4,7,10,14-16,19H,5-6,8-9,11-13H2,1H3
InChIKeyRLVUCFXBDPXCOF-UHFFFAOYSA-N
XLogP4.42
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.97
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(1-pyrimidin-4-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate 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

1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(6-pyrazin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 167389997
methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137486930
propan-2-yl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137485179
cyclopropyl 8-chloro-4-methyl-1-(2-pyrimidin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137485295
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
1,3-difluoropropan-2-yl 8-chloro-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-5-carboxylate
CID 137485254
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
[(2R)-1-fluoropropan-2-yl] 8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137485119
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 8-chloro-1-(1-pyrimidin-2-ylpiperidin-4-yl)spiro[6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-5-carboxylate
CID 137485095
[(2S)-butan-2-yl] 8-chloro-1-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137485246
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

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(1-pyrimidin-4-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(1-pyrimidin-4-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (CID 137485342) is 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(1-pyrimidin-4-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(1-pyrimidin-4-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(1-pyrimidin-4-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is CC1c2nnc(C3CCN(c4ccncn4)CC3)n2-c2ccc(Cl)cc2CN1C(=O)OC(CF)CF.
What is the InChIKey of 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(1-pyrimidin-4-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The InChIKey is RLVUCFXBDPXCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N7O2/c1-15-22-30-31-23(16-5-8-32(9-6-16)21-4-7-28-14-29-21)34(22)20-3-2-18(25)10-17(20)13-33(15)24(35)36-19(11-26)12-27/h2-4,7,10,14-16,19H,5-6,8-9,11-13H2,1H3.
What are the key properties of 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(1-pyrimidin-4-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(1-pyrimidin-4-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 517.97 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(1-pyrimidin-4-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 137485342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).