4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylimidazol-4-yl)pyridazine-3-carboxamide

C19H16F4N6O2 — CID 177028327

IUPAC4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylimidazol-4-yl)pyridazine-3-carboxamide
SMILESCn1cnc(NC(=O)c2nnccc2N2CC(Oc3cc(F)cc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C19H16F4N6O2/c1-28-9-16(24-10-28)26-18(30)17-15(2-3-25-27-17)29-7-14(8-29)31-13-5-11(19(21,22)23)4-12(20)6-13/h2-6,9-10,14H,7-8H2,1H3,(H,26,30)
InChIKeyOVZQCMLDASJWLI-UHFFFAOYSA-N
MW436.37 g/mol
LogP2.89
Rot. Bonds5

About 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylimidazol-4-yl)pyridazine-3-carboxamide

4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylimidazol-4-yl)pyridazine-3-carboxamide (PubChem CID 177028327) has the molecular formula C19H16F4N6O2 and a molecular weight of 436.37 g/mol. Its IUPAC name is 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylimidazol-4-yl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylimidazol-4-yl)pyridazine-3-carboxamide
PubChem CID177028327
Molecular FormulaC19H16F4N6O2
Molecular Weight436.37 g/mol
Exact Mass436.13
IUPAC Name4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylimidazol-4-yl)pyridazine-3-carboxamide
SMILESCn1cnc(NC(=O)c2nnccc2N2CC(Oc3cc(F)cc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C19H16F4N6O2/c1-28-9-16(24-10-28)26-18(30)17-15(2-3-25-27-17)29-7-14(8-29)31-13-5-11(19(21,22)23)4-12(20)6-13/h2-6,9-10,14H,7-8H2,1H3,(H,26,30)
InChIKeyOVZQCMLDASJWLI-UHFFFAOYSA-N
XLogP2.89
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methyl-N-(2-methylpyrazol-3-yl)pyrazole-4-carboxamide
CID 177028392
N-(1,4-dimethylpyrazol-3-yl)-5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methylpyrazole-4-carboxamide
CID 177028415
N-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide
CID 170248704
3-[3-(3,5-difluorophenoxy)azetidin-1-yl]-N-(4-methyl-2-pyridinyl)pyrazine-2-carboxamide
CID 170248716
N-(1-cyclopropylpyrazol-4-yl)-5-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-1-methylpyrazole-4-carboxamide
CID 177028427
4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide
CID 177028287
4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylpyrazol-4-yl)-5-(oxetan-3-yl)-2-oxo-1H-pyridine-3-carboxamide
CID 177028424
N-pyridazin-4-yl-5-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pyrimidine-4-carboxamide
CID 177028436
3-[3-[3-(difluoromethyl)-5-fluorophenoxy]azetidin-1-yl]-N-pyridazin-4-ylpyrazine-2-carboxamide
CID 166023637
4-[[2-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one
CID 50917448
3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]-N-(6-methylpyrimidin-4-yl)pyrazine-2-carboxamide
CID 166023616
2-(cyclopropanecarbonylamino)-N-(1-methylimidazol-4-yl)pyridine-4-carboxamide
CID 118065444

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylimidazol-4-yl)pyridazine-3-carboxamide?
The IUPAC name of 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylimidazol-4-yl)pyridazine-3-carboxamide (CID 177028327) is 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylimidazol-4-yl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylimidazol-4-yl)pyridazine-3-carboxamide?
The canonical SMILES for 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylimidazol-4-yl)pyridazine-3-carboxamide is Cn1cnc(NC(=O)c2nnccc2N2CC(Oc3cc(F)cc(C(F)(F)F)c3)C2)c1.
What is the InChIKey of 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylimidazol-4-yl)pyridazine-3-carboxamide?
The InChIKey is OVZQCMLDASJWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N6O2/c1-28-9-16(24-10-28)26-18(30)17-15(2-3-25-27-17)29-7-14(8-29)31-13-5-11(19(21,22)23)4-12(20)6-13/h2-6,9-10,14H,7-8H2,1H3,(H,26,30).
What are the key properties of 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylimidazol-4-yl)pyridazine-3-carboxamide?
4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylimidazol-4-yl)pyridazine-3-carboxamide has a molecular weight of 436.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylimidazol-4-yl)pyridazine-3-carboxamide is sourced from PubChem (CID 177028327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).