4-(2-fluoro-4-pyridinyl)-6-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine

C22H20F4N4 — CID 22948755

IUPAC4-(2-fluoro-4-pyridinyl)-6-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine
SMILESCN1CCC(c2cc(-c3ccnc(F)c3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C22H20F4N4/c1-30-9-6-14(7-10-30)19-13-18(15-5-8-27-20(23)12-15)21(29-28-19)16-3-2-4-17(11-16)22(24,25)26/h2-5,8,11-14H,6-7,9-10H2,1H3
InChIKeyCOQWQAADUXDRJD-UHFFFAOYSA-N
MW416.42 g/mol
LogP5.17
Rot. Bonds3

About 4-(2-fluoro-4-pyridinyl)-6-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine

4-(2-fluoro-4-pyridinyl)-6-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine (PubChem CID 22948755) has the molecular formula C22H20F4N4 and a molecular weight of 416.42 g/mol. Its IUPAC name is 4-(2-fluoro-4-pyridinyl)-6-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine.

Molecular Properties

Compound Name4-(2-fluoro-4-pyridinyl)-6-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine
PubChem CID22948755
Molecular FormulaC22H20F4N4
Molecular Weight416.42 g/mol
Exact Mass416.16
IUPAC Name4-(2-fluoro-4-pyridinyl)-6-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine
SMILESCN1CCC(c2cc(-c3ccnc(F)c3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C22H20F4N4/c1-30-9-6-14(7-10-30)19-13-18(15-5-8-27-20(23)12-15)21(29-28-19)16-3-2-4-17(11-16)22(24,25)26/h2-5,8,11-14H,6-7,9-10H2,1H3
InChIKeyCOQWQAADUXDRJD-UHFFFAOYSA-N
XLogP5.17
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate
CID 70119450
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
2-cyclopentyl-4-(trifluoromethyl)pyridine
CID 144787930
N-cyclopentyl-4-[2-(4-methylpiperazin-1-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 91463737
2-[(3S)-1-cyclopentylpiperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]pyrazine
CID 95818569
4-[2-cyclohexyl-3-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 90337458
6-fluoro-4-[3-(trifluoromethyl)phenyl]pyridin-3-ol
CID 133091792
(2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride
CID 71621060
4-cyclopropyl-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 74237104
1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 18722940
2-fluoro-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyridine
CID 133089826
5-chloro-2,3-bis[3-(trifluoromethyl)phenyl]pyridine
CID 134617505

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-pyridinyl)-6-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine?
The IUPAC name of 4-(2-fluoro-4-pyridinyl)-6-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine (CID 22948755) is 4-(2-fluoro-4-pyridinyl)-6-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine.
What is the SMILES notation for 4-(2-fluoro-4-pyridinyl)-6-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine?
The canonical SMILES for 4-(2-fluoro-4-pyridinyl)-6-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine is CN1CCC(c2cc(-c3ccnc(F)c3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1.
What is the InChIKey of 4-(2-fluoro-4-pyridinyl)-6-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine?
The InChIKey is COQWQAADUXDRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4/c1-30-9-6-14(7-10-30)19-13-18(15-5-8-27-20(23)12-15)21(29-28-19)16-3-2-4-17(11-16)22(24,25)26/h2-5,8,11-14H,6-7,9-10H2,1H3.
What are the key properties of 4-(2-fluoro-4-pyridinyl)-6-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine?
4-(2-fluoro-4-pyridinyl)-6-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine has a molecular weight of 416.42 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-pyridinyl)-6-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine is sourced from PubChem (CID 22948755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).