2-[4-[[7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]sulfonyl]phenyl]-2-methylpropanenitrile

C25H23F3N4O2S — CID 59618730

IUPAC2-[4-[[7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]sulfonyl]phenyl]-2-methylpropanenitrile
SMILESCc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C#N)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIInChI=1S/C25H23F3N4O2S/c1-15-5-11-20-22(16(15)2)32(13-17-6-12-21(25(26,27)28)31-23(17)30-20)35(33,34)19-9-7-18(8-10-19)24(3,4)14-29/h5-12H,13H2,1-4H3,(H,30,31)
InChIKeyPCFYUZVQRMZFEB-UHFFFAOYSA-N
MW500.55 g/mol
LogP5.97
Rot. Bonds3

About 2-[4-[[7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]sulfonyl]phenyl]-2-methylpropanenitrile

2-[4-[[7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]sulfonyl]phenyl]-2-methylpropanenitrile (PubChem CID 59618730) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[4-[[7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]sulfonyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]sulfonyl]phenyl]-2-methylpropanenitrile
PubChem CID59618730
Molecular FormulaC25H23F3N4O2S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC Name2-[4-[[7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]sulfonyl]phenyl]-2-methylpropanenitrile
SMILESCc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C#N)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIInChI=1S/C25H23F3N4O2S/c1-15-5-11-20-22(16(15)2)32(13-17-6-12-21(25(26,27)28)31-23(17)30-20)35(33,34)19-9-7-18(8-10-19)24(3,4)14-29/h5-12H,13H2,1-4H3,(H,30,31)
InChIKeyPCFYUZVQRMZFEB-UHFFFAOYSA-N
XLogP5.97
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]sulfonyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]sulfonyl]phenyl]-2-methylpropanenitrile (CID 59618730) is 2-[4-[[7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]sulfonyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]sulfonyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]sulfonyl]phenyl]-2-methylpropanenitrile is Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C#N)cc1)Cc1ccc(C(F)(F)F)nc1N2.
What is the InChIKey of 2-[4-[[7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]sulfonyl]phenyl]-2-methylpropanenitrile?
The InChIKey is PCFYUZVQRMZFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c1-15-5-11-20-22(16(15)2)32(13-17-6-12-21(25(26,27)28)31-23(17)30-20)35(33,34)19-9-7-18(8-10-19)24(3,4)14-29/h5-12H,13H2,1-4H3,(H,30,31).
What are the key properties of 2-[4-[[7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]sulfonyl]phenyl]-2-methylpropanenitrile?
2-[4-[[7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]sulfonyl]phenyl]-2-methylpropanenitrile has a molecular weight of 500.55 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7,8-dimethyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]sulfonyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 59618730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).