3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-9,9-dimethyl-6,7,10,11-tetrahydro-5H-imidazo[1,2-a][1,4,7]triazonin-8-one

C22H22F3N5O — CID 67266908

IUPAC3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-9,9-dimethyl-6,7,10,11-tetrahydro-5H-imidazo[1,2-a][1,4,7]triazonin-8-one
SMILESCC1(C)NCc2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(F)c3)n2CCNC1=O
InChIInChI=1S/C22H22F3N5O/c1-22(2)21(31)26-9-10-30-18(12-27-22)29-19(13-3-5-14(23)6-4-13)20(30)28-15-7-8-16(24)17(25)11-15/h3-8,11,27-28H,9-10,12H2,1-2H3,(H,26,31)
InChIKeyYLSHOZXPCGAYDD-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.71
Rot. Bonds3

About 3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-9,9-dimethyl-6,7,10,11-tetrahydro-5H-imidazo[1,2-a][1,4,7]triazonin-8-one

3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-9,9-dimethyl-6,7,10,11-tetrahydro-5H-imidazo[1,2-a][1,4,7]triazonin-8-one (PubChem CID 67266908) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-9,9-dimethyl-6,7,10,11-tetrahydro-5H-imidazo[1,2-a][1,4,7]triazonin-8-one.

Molecular Properties

Compound Name3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-9,9-dimethyl-6,7,10,11-tetrahydro-5H-imidazo[1,2-a][1,4,7]triazonin-8-one
PubChem CID67266908
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-9,9-dimethyl-6,7,10,11-tetrahydro-5H-imidazo[1,2-a][1,4,7]triazonin-8-one
SMILESCC1(C)NCc2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(F)c3)n2CCNC1=O
InChIInChI=1S/C22H22F3N5O/c1-22(2)21(31)26-9-10-30-18(12-27-22)29-19(13-3-5-14(23)6-4-13)20(30)28-15-7-8-16(24)17(25)11-15/h3-8,11,27-28H,9-10,12H2,1-2H3,(H,26,31)
InChIKeyYLSHOZXPCGAYDD-UHFFFAOYSA-N
XLogP3.71
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-9,9-dimethyl-6,7,10,11-tetrahydro-5H-imidazo[1,2-a][1,4,7]triazonin-8-one 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 3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-9,9-dimethyl-6,7,10,11-tetrahydro-5H-imidazo[1,2-a][1,4,7]triazonin-8-one?
The IUPAC name of 3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-9,9-dimethyl-6,7,10,11-tetrahydro-5H-imidazo[1,2-a][1,4,7]triazonin-8-one (CID 67266908) is 3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-9,9-dimethyl-6,7,10,11-tetrahydro-5H-imidazo[1,2-a][1,4,7]triazonin-8-one.
What is the SMILES notation for 3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-9,9-dimethyl-6,7,10,11-tetrahydro-5H-imidazo[1,2-a][1,4,7]triazonin-8-one?
The canonical SMILES for 3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-9,9-dimethyl-6,7,10,11-tetrahydro-5H-imidazo[1,2-a][1,4,7]triazonin-8-one is CC1(C)NCc2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(F)c3)n2CCNC1=O.
What is the InChIKey of 3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-9,9-dimethyl-6,7,10,11-tetrahydro-5H-imidazo[1,2-a][1,4,7]triazonin-8-one?
The InChIKey is YLSHOZXPCGAYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-22(2)21(31)26-9-10-30-18(12-27-22)29-19(13-3-5-14(23)6-4-13)20(30)28-15-7-8-16(24)17(25)11-15/h3-8,11,27-28H,9-10,12H2,1-2H3,(H,26,31).
What are the key properties of 3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-9,9-dimethyl-6,7,10,11-tetrahydro-5H-imidazo[1,2-a][1,4,7]triazonin-8-one?
3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-9,9-dimethyl-6,7,10,11-tetrahydro-5H-imidazo[1,2-a][1,4,7]triazonin-8-one has a molecular weight of 429.45 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-9,9-dimethyl-6,7,10,11-tetrahydro-5H-imidazo[1,2-a][1,4,7]triazonin-8-one is sourced from PubChem (CID 67266908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).