3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide

C19H14F4N4O5 — CID 170241430

IUPAC3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide
SMILESCOc1cc(OC(F)(F)F)ccc1Oc1cnc(C)c(F)c1C(=O)Nc1ccn[n+]([O-])c1
InChIInChI=1S/C19H14F4N4O5/c1-10-17(20)16(18(28)26-11-5-6-25-27(29)9-11)15(8-24-10)31-13-4-3-12(7-14(13)30-2)32-19(21,22)23/h3-9H,1-2H3,(H,26,28)
InChIKeyFVSALGUVFIZJMK-UHFFFAOYSA-N
MW454.34 g/mol
LogP3.51
Rot. Bonds6

About 3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide

3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide (PubChem CID 170241430) has the molecular formula C19H14F4N4O5 and a molecular weight of 454.34 g/mol. Its IUPAC name is 3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide
PubChem CID170241430
Molecular FormulaC19H14F4N4O5
Molecular Weight454.34 g/mol
Exact Mass454.09
IUPAC Name3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide
SMILESCOc1cc(OC(F)(F)F)ccc1Oc1cnc(C)c(F)c1C(=O)Nc1ccn[n+]([O-])c1
InChIInChI=1S/C19H14F4N4O5/c1-10-17(20)16(18(28)26-11-5-6-25-27(29)9-11)15(8-24-10)31-13-4-3-12(7-14(13)30-2)32-19(21,22)23/h3-9H,1-2H3,(H,26,28)
InChIKeyFVSALGUVFIZJMK-UHFFFAOYSA-N
XLogP3.51
TPSA109.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241447
3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320496
3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide
CID 167320448
N-(6-carbamoyl-3-pyridinyl)-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 137406715
5-[[5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-methyl-2-(trifluoromethyl)pyridine-4-carbonyl]amino]pyrimidine-2-carboxamide
CID 154645430
methyl 4-[[3-ethoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carbonyl]amino]pyridine-2-carboxylate
CID 137410960
4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-N,N-dimethylpyridine-2-carboxamide
CID 137410927
N-(6-carbamoyl-3-pyridinyl)-3-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 137406324
N-(3-carbamoyl-4-fluorophenyl)-2-cyclopropyl-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-4-carboxamide
CID 137406862
methyl 3-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate
CID 137406864
methyl 5-[[2,4-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxylate
CID 154984490
4-[[3-chloro-2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]-5-methylpyridine-2-carboxamide
CID 137406601

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide?
The IUPAC name of 3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide (CID 170241430) is 3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide.
What is the SMILES notation for 3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide?
The canonical SMILES for 3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide is COc1cc(OC(F)(F)F)ccc1Oc1cnc(C)c(F)c1C(=O)Nc1ccn[n+]([O-])c1.
What is the InChIKey of 3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide?
The InChIKey is FVSALGUVFIZJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4O5/c1-10-17(20)16(18(28)26-11-5-6-25-27(29)9-11)15(8-24-10)31-13-4-3-12(7-14(13)30-2)32-19(21,22)23/h3-9H,1-2H3,(H,26,28).
What are the key properties of 3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide?
3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide has a molecular weight of 454.34 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide is sourced from PubChem (CID 170241430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).