3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid

C20H15BrF2N4O2 — CID 178070384

IUPAC3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid
SMILESCc1cnc2n1-c1ccc(Br)cc1C(c1ccccn1)=N[C@H]2CC(F)(F)C(=O)O
InChIInChI=1S/C20H15BrF2N4O2/c1-11-10-25-18-15(9-20(22,23)19(28)29)26-17(14-4-2-3-7-24-14)13-8-12(21)5-6-16(13)27(11)18/h2-8,10,15H,9H2,1H3,(H,28,29)/t15-/m0/s1
InChIKeyPPGRTISERXTTGU-HNNXBMFYSA-N
MW461.27 g/mol
LogP4.34
Rot. Bonds4

About 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid

3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid (PubChem CID 178070384) has the molecular formula C20H15BrF2N4O2 and a molecular weight of 461.27 g/mol. Its IUPAC name is 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid
PubChem CID178070384
Molecular FormulaC20H15BrF2N4O2
Molecular Weight461.27 g/mol
Exact Mass460.03
IUPAC Name3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid
SMILESCc1cnc2n1-c1ccc(Br)cc1C(c1ccccn1)=N[C@H]2CC(F)(F)C(=O)O
InChIInChI=1S/C20H15BrF2N4O2/c1-11-10-25-18-15(9-20(22,23)19(28)29)26-17(14-4-2-3-7-24-14)13-8-12(21)5-6-16(13)27(11)18/h2-8,10,15H,9H2,1H3,(H,28,29)/t15-/m0/s1
InChIKeyPPGRTISERXTTGU-HNNXBMFYSA-N
XLogP4.34
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid 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)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 71142572
methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 71509510
methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide
CID 153438295
4-O-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl butanedioate
CID 170176743
ethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]propanoate
CID 155453096
3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate
CID 170176846
benzenesulfonic acid;methyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 23658607
1-O'-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl cyclopropane-1,1-dicarboxylate
CID 170176741
8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;methyl 3-(8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)-2-methylpropanoate
CID 158741247
ethyl 1-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]cyclopropane-1-carboxylate
CID 155453099
3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid
CID 135305437
2,4-dimethylpentan-3-yloxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 155453083

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid (CID 178070384) is 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid is Cc1cnc2n1-c1ccc(Br)cc1C(c1ccccn1)=N[C@H]2CC(F)(F)C(=O)O.
What is the InChIKey of 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid?
The InChIKey is PPGRTISERXTTGU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H15BrF2N4O2/c1-11-10-25-18-15(9-20(22,23)19(28)29)26-17(14-4-2-3-7-24-14)13-8-12(21)5-6-16(13)27(11)18/h2-8,10,15H,9H2,1H3,(H,28,29)/t15-/m0/s1.
What are the key properties of 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid?
3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid has a molecular weight of 461.27 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid is sourced from PubChem (CID 178070384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).