9-(6-amino-3-pyridinyl)-3,7-dimethyl-5-phenyl-2-(2,2,2-trifluoroethyl)-7H-2,6-benzodiazonin-1-one

C26H23F3N4O — CID 123970567

IUPAC9-(6-amino-3-pyridinyl)-3,7-dimethyl-5-phenyl-2-(2,2,2-trifluoroethyl)-7H-2,6-benzodiazonin-1-one
SMILESCC1=C/C(c2ccccc2)=N\C(C)c2cc(-c3ccc(N)nc3)ccc2C(=O)N1CC(F)(F)F
InChIInChI=1S/C26H23F3N4O/c1-16-12-23(18-6-4-3-5-7-18)32-17(2)22-13-19(20-9-11-24(30)31-14-20)8-10-21(22)25(34)33(16)15-26(27,28)29/h3-14,17H,15H2,1-2H3,(H2,30,31)/b16-12?,32-23+
InChIKeyLQIZNLCHGNTXJY-JWANNIGHSA-N
MW464.49 g/mol
LogP5.80
Rot. Bonds3

About 9-(6-amino-3-pyridinyl)-3,7-dimethyl-5-phenyl-2-(2,2,2-trifluoroethyl)-7H-2,6-benzodiazonin-1-one

9-(6-amino-3-pyridinyl)-3,7-dimethyl-5-phenyl-2-(2,2,2-trifluoroethyl)-7H-2,6-benzodiazonin-1-one (PubChem CID 123970567) has the molecular formula C26H23F3N4O and a molecular weight of 464.49 g/mol. Its IUPAC name is 9-(6-amino-3-pyridinyl)-3,7-dimethyl-5-phenyl-2-(2,2,2-trifluoroethyl)-7H-2,6-benzodiazonin-1-one.

Molecular Properties

Compound Name9-(6-amino-3-pyridinyl)-3,7-dimethyl-5-phenyl-2-(2,2,2-trifluoroethyl)-7H-2,6-benzodiazonin-1-one
PubChem CID123970567
Molecular FormulaC26H23F3N4O
Molecular Weight464.49 g/mol
Exact Mass464.18
IUPAC Name9-(6-amino-3-pyridinyl)-3,7-dimethyl-5-phenyl-2-(2,2,2-trifluoroethyl)-7H-2,6-benzodiazonin-1-one
SMILESCC1=C/C(c2ccccc2)=N\C(C)c2cc(-c3ccc(N)nc3)ccc2C(=O)N1CC(F)(F)F
InChIInChI=1S/C26H23F3N4O/c1-16-12-23(18-6-4-3-5-7-18)32-17(2)22-13-19(20-9-11-24(30)31-14-20)8-10-21(22)25(34)33(16)15-26(27,28)29/h3-14,17H,15H2,1-2H3,(H2,30,31)/b16-12?,32-23+
InChIKeyLQIZNLCHGNTXJY-JWANNIGHSA-N
XLogP5.80
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-(6-amino-3-pyridinyl)-3,7-dimethyl-5-phenyl-2-(2,2,2-trifluoroethyl)-7H-2,6-benzodiazonin-1-one with MolForge

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Related Compounds

(S)-N-(1-(Pyridin-2-YL)ethyl)-5-(4-(trifluoromethyl)phenyl)-2-naphthamide
CID 146909371
Imnopitant
CID 9808518
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
3-(2-(6-aminopyridin-3-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16109023
N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide
CID 24812718
2-(Cyclobutylamino)-N-(4'-{[(cyclopropylmethyl)amino]carbonyl}-6-methyl-1,1'-biphenyl-3-yl)isonicotinamide
CID 44578748
4-[6-benzyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 57382738
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 71711915
WO2022070068, Example 2
CID 163200359
N-(pyridin-2-yl)biphenyl-4-carboxamide
CID 669449
N-{(3-Endo)-8-[5-(Benzylcarbamoyl)pyridin-2-Yl]-8-Azabicyclo[3.2.1]oct-3-Yl}-2,5-Dimethylbenzene-1,4-Dicarboxamide
CID 60147024

Frequently Asked Questions

What is the IUPAC name of 9-(6-amino-3-pyridinyl)-3,7-dimethyl-5-phenyl-2-(2,2,2-trifluoroethyl)-7H-2,6-benzodiazonin-1-one?
The IUPAC name of 9-(6-amino-3-pyridinyl)-3,7-dimethyl-5-phenyl-2-(2,2,2-trifluoroethyl)-7H-2,6-benzodiazonin-1-one (CID 123970567) is 9-(6-amino-3-pyridinyl)-3,7-dimethyl-5-phenyl-2-(2,2,2-trifluoroethyl)-7H-2,6-benzodiazonin-1-one.
What is the SMILES notation for 9-(6-amino-3-pyridinyl)-3,7-dimethyl-5-phenyl-2-(2,2,2-trifluoroethyl)-7H-2,6-benzodiazonin-1-one?
The canonical SMILES for 9-(6-amino-3-pyridinyl)-3,7-dimethyl-5-phenyl-2-(2,2,2-trifluoroethyl)-7H-2,6-benzodiazonin-1-one is CC1=C/C(c2ccccc2)=N\C(C)c2cc(-c3ccc(N)nc3)ccc2C(=O)N1CC(F)(F)F.
What is the InChIKey of 9-(6-amino-3-pyridinyl)-3,7-dimethyl-5-phenyl-2-(2,2,2-trifluoroethyl)-7H-2,6-benzodiazonin-1-one?
The InChIKey is LQIZNLCHGNTXJY-JWANNIGHSA-N. The full InChI is InChI=1S/C26H23F3N4O/c1-16-12-23(18-6-4-3-5-7-18)32-17(2)22-13-19(20-9-11-24(30)31-14-20)8-10-21(22)25(34)33(16)15-26(27,28)29/h3-14,17H,15H2,1-2H3,(H2,30,31)/b16-12?,32-23+.
What are the key properties of 9-(6-amino-3-pyridinyl)-3,7-dimethyl-5-phenyl-2-(2,2,2-trifluoroethyl)-7H-2,6-benzodiazonin-1-one?
9-(6-amino-3-pyridinyl)-3,7-dimethyl-5-phenyl-2-(2,2,2-trifluoroethyl)-7H-2,6-benzodiazonin-1-one has a molecular weight of 464.49 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-amino-3-pyridinyl)-3,7-dimethyl-5-phenyl-2-(2,2,2-trifluoroethyl)-7H-2,6-benzodiazonin-1-one is sourced from PubChem (CID 123970567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).