4-[3-[7-methyl-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]pyridine-2-carbonitrile

C23H15F3N4O — CID 22317847

IUPAC4-[3-[7-methyl-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]pyridine-2-carbonitrile
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C#N)c3)c1)=N2
InChIInChI=1S/C23H15F3N4O/c1-13-7-20-21(10-18(13)23(24,25)26)30-22(31)11-19(29-20)16-4-2-3-14(8-16)15-5-6-28-17(9-15)12-27/h2-10H,11H2,1H3,(H,30,31)
InChIKeyGULBXBDWXRIUAY-UHFFFAOYSA-N
MW420.39 g/mol
LogP5.41
Rot. Bonds2

About 4-[3-[7-methyl-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]pyridine-2-carbonitrile

4-[3-[7-methyl-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]pyridine-2-carbonitrile (PubChem CID 22317847) has the molecular formula C23H15F3N4O and a molecular weight of 420.39 g/mol. Its IUPAC name is 4-[3-[7-methyl-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[7-methyl-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]pyridine-2-carbonitrile
PubChem CID22317847
Molecular FormulaC23H15F3N4O
Molecular Weight420.39 g/mol
Exact Mass420.12
IUPAC Name4-[3-[7-methyl-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]pyridine-2-carbonitrile
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C#N)c3)c1)=N2
InChIInChI=1S/C23H15F3N4O/c1-13-7-20-21(10-18(13)23(24,25)26)30-22(31)11-19(29-20)16-4-2-3-14(8-16)15-5-6-28-17(9-15)12-27/h2-10H,11H2,1H3,(H,30,31)
InChIKeyGULBXBDWXRIUAY-UHFFFAOYSA-N
XLogP5.41
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[7-methyl-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-methyl-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[3-[7-methyl-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]pyridine-2-carbonitrile (CID 22317847) is 4-[3-[7-methyl-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[3-[7-methyl-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[3-[7-methyl-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]pyridine-2-carbonitrile is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C#N)c3)c1)=N2.
What is the InChIKey of 4-[3-[7-methyl-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]pyridine-2-carbonitrile?
The InChIKey is GULBXBDWXRIUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O/c1-13-7-20-21(10-18(13)23(24,25)26)30-22(31)11-19(29-20)16-4-2-3-14(8-16)15-5-6-28-17(9-15)12-27/h2-10H,11H2,1H3,(H,30,31).
What are the key properties of 4-[3-[7-methyl-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]pyridine-2-carbonitrile?
4-[3-[7-methyl-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]pyridine-2-carbonitrile has a molecular weight of 420.39 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-methyl-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 22317847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).