N-pyridazin-1-ium-1-yl-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide

C17H13F3N5O2+ — CID 166006312

IUPACN-pyridazin-1-ium-1-yl-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide
SMILESO=C(N[n+]1ccccn1)c1ccc(-c2ccc(OCC(F)(F)F)nc2)nc1
InChIInChI=1S/C17H12F3N5O2/c18-17(19,20)11-27-15-6-4-12(9-22-15)14-5-3-13(10-21-14)16(26)24-25-8-2-1-7-23-25/h1-10H,11H2/p+1
InChIKeyDDFKYVXTCMHKKJ-UHFFFAOYSA-O
MW376.32 g/mol
LogP2.15
Rot. Bonds5

About N-pyridazin-1-ium-1-yl-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide

N-pyridazin-1-ium-1-yl-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide (PubChem CID 166006312) has the molecular formula C17H13F3N5O2+ and a molecular weight of 376.32 g/mol. Its IUPAC name is N-pyridazin-1-ium-1-yl-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-pyridazin-1-ium-1-yl-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide
PubChem CID166006312
Molecular FormulaC17H13F3N5O2+
Molecular Weight376.32 g/mol
Exact Mass376.10
IUPAC NameN-pyridazin-1-ium-1-yl-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide
SMILESO=C(N[n+]1ccccn1)c1ccc(-c2ccc(OCC(F)(F)F)nc2)nc1
InChIInChI=1S/C17H12F3N5O2/c18-17(19,20)11-27-15-6-4-12(9-22-15)14-5-3-13(10-21-14)16(26)24-25-8-2-1-7-23-25/h1-10H,11H2/p+1
InChIKeyDDFKYVXTCMHKKJ-UHFFFAOYSA-O
XLogP2.15
TPSA80.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-pyridazin-1-ium-1-yl-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-pyridin-2-yl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 51322720
N-ethyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 70972173
N-pyridin-4-yl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 51323162
1,1-diphenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]urea
CID 3575476
6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 55509070
N-[1-oxo-1-(propylamino)propan-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 42933993
N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 26029790
6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;hydrochloride
CID 165153609
N-(1-amino-2-methylpropan-2-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 119523407
N-piperidin-4-yl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 119388337
N-(4-phenylbutan-2-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 24603270
N-(benzenecarboximidoyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 146674404

Frequently Asked Questions

What is the IUPAC name of N-pyridazin-1-ium-1-yl-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of N-pyridazin-1-ium-1-yl-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide (CID 166006312) is N-pyridazin-1-ium-1-yl-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for N-pyridazin-1-ium-1-yl-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for N-pyridazin-1-ium-1-yl-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide is O=C(N[n+]1ccccn1)c1ccc(-c2ccc(OCC(F)(F)F)nc2)nc1.
What is the InChIKey of N-pyridazin-1-ium-1-yl-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide?
The InChIKey is DDFKYVXTCMHKKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H12F3N5O2/c18-17(19,20)11-27-15-6-4-12(9-22-15)14-5-3-13(10-21-14)16(26)24-25-8-2-1-7-23-25/h1-10H,11H2/p+1.
What are the key properties of N-pyridazin-1-ium-1-yl-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide?
N-pyridazin-1-ium-1-yl-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide has a molecular weight of 376.32 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridazin-1-ium-1-yl-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 166006312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).