(4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C23H16Cl2F2N6 — CID 157286267

IUPAC(4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1cc(-c2nnc3n2-c2ccc(Cl)c(Cl)c2C(c2c(F)cccc2F)=N[C@H]3C)nc(C)n1
InChIInChI=1S/C23H16Cl2F2N6/c1-10-9-16(30-12(3)28-10)23-32-31-22-11(2)29-21(18-14(26)5-4-6-15(18)27)19-17(33(22)23)8-7-13(24)20(19)25/h4-9,11H,1-3H3/t11-/m0/s1
InChIKeyBAGQLZQXEXAEAA-NSHDSACASA-N
MW485.33 g/mol
LogP5.84
Rot. Bonds2

About (4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

(4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 157286267) has the molecular formula C23H16Cl2F2N6 and a molecular weight of 485.33 g/mol. Its IUPAC name is (4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID157286267
Molecular FormulaC23H16Cl2F2N6
Molecular Weight485.33 g/mol
Exact Mass484.08
IUPAC Name(4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1cc(-c2nnc3n2-c2ccc(Cl)c(Cl)c2C(c2c(F)cccc2F)=N[C@H]3C)nc(C)n1
InChIInChI=1S/C23H16Cl2F2N6/c1-10-9-16(30-12(3)28-10)23-32-31-22-11(2)29-21(18-14(26)5-4-6-15(18)27)19-17(33(22)23)8-7-13(24)20(19)25/h4-9,11H,1-3H3/t11-/m0/s1
InChIKeyBAGQLZQXEXAEAA-NSHDSACASA-N
XLogP5.84
TPSA68.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.33
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine 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

(4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 158710032
6-chloro-8-(2,6-difluorophenyl)-10-methyl-5-(trifluoromethyl)-1,4,9,12-tetrazatetracyclo[9.6.0.02,7.013,17]heptadeca-2,4,6,8,11,13(17)-hexaene
CID 175875256
(7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
CID 167452143
(4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 14851913
[(3S)-6-bromo-7-chloro-5-(2,6-difluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-yl]hydrazine
CID 162469211
(7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
CID 167452192
4-(2-chloro-5-fluoro-4-methylphenyl)-2,6-dimethylpyrimidine
CID 116897024
(7'S)-9'-(2,6-difluorophenyl)-3',7'-dimethylspiro[1,3-dioxole-2,15'-18-thia-2,4,5,8-tetrazatetracyclo[8.8.0.02,6.011,17]octadeca-1(10),3,5,8,11(17)-pentaene]
CID 171616849
4-chloro-6-(2,3-difluorophenyl)-2-methylpyrimidine
CID 22599696
7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 162346263
7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 21497504
2,4-dimethyl-6-(3,4,5-trifluorophenyl)pyrimidine
CID 57227310

Frequently Asked Questions

What is the IUPAC name of (4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of (4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 157286267) is (4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for (4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1cc(-c2nnc3n2-c2ccc(Cl)c(Cl)c2C(c2c(F)cccc2F)=N[C@H]3C)nc(C)n1.
What is the InChIKey of (4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is BAGQLZQXEXAEAA-NSHDSACASA-N. The full InChI is InChI=1S/C23H16Cl2F2N6/c1-10-9-16(30-12(3)28-10)23-32-31-22-11(2)29-21(18-14(26)5-4-6-15(18)27)19-17(33(22)23)8-7-13(24)20(19)25/h4-9,11H,1-3H3/t11-/m0/s1.
What are the key properties of (4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
(4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 485.33 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 157286267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).