2,6-dichloro-4-[6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline

C17H11Cl2F3N4O — CID 24979730

IUPAC2,6-dichloro-4-[6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline
SMILESNc1c(Cl)cc(C2=NCCn3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1Cl
InChIInChI=1S/C17H11Cl2F3N4O/c18-11-5-8(6-12(19)14(11)23)15-16-10-2-1-9(17(20,21)22)7-13(10)26(27)25(16)4-3-24-15/h1-2,5-7H,3-4,23H2
InChIKeyJKMKGHBSANYJIS-UHFFFAOYSA-N
MW415.20 g/mol
LogP4.03
Rot. Bonds1

About 2,6-dichloro-4-[6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline

2,6-dichloro-4-[6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline (PubChem CID 24979730) has the molecular formula C17H11Cl2F3N4O and a molecular weight of 415.20 g/mol. Its IUPAC name is 2,6-dichloro-4-[6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline.

Molecular Properties

Compound Name2,6-dichloro-4-[6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline
PubChem CID24979730
Molecular FormulaC17H11Cl2F3N4O
Molecular Weight415.20 g/mol
Exact Mass414.03
IUPAC Name2,6-dichloro-4-[6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline
SMILESNc1c(Cl)cc(C2=NCCn3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1Cl
InChIInChI=1S/C17H11Cl2F3N4O/c18-11-5-8(6-12(19)14(11)23)15-16-10-2-1-9(17(20,21)22)7-13(10)26(27)25(16)4-3-24-15/h1-2,5-7H,3-4,23H2
InChIKeyJKMKGHBSANYJIS-UHFFFAOYSA-N
XLogP4.03
TPSA70.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.20
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,6-dichloro-4-[6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline 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 2,6-dichloro-4-[6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline?
The IUPAC name of 2,6-dichloro-4-[6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline (CID 24979730) is 2,6-dichloro-4-[6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline.
What is the SMILES notation for 2,6-dichloro-4-[6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline?
The canonical SMILES for 2,6-dichloro-4-[6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline is Nc1c(Cl)cc(C2=NCCn3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline?
The InChIKey is JKMKGHBSANYJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N4O/c18-11-5-8(6-12(19)14(11)23)15-16-10-2-1-9(17(20,21)22)7-13(10)26(27)25(16)4-3-24-15/h1-2,5-7H,3-4,23H2.
What are the key properties of 2,6-dichloro-4-[6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline?
2,6-dichloro-4-[6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline has a molecular weight of 415.20 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium-1-yl]aniline is sourced from PubChem (CID 24979730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).