2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide

C21H18F4N4O3 — CID 138634234

IUPAC2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
SMILESCC(C)(O)CNC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)nn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C21H18F4N4O3/c1-20(2,32)11-27-18(30)15-9-16(12-6-7-17(26-10-12)21(23,24)25)28-29(19(15)31)14-5-3-4-13(22)8-14/h3-10,32H,11H2,1-2H3,(H,27,30)
InChIKeyCDVWQAVMUPCHJP-UHFFFAOYSA-N
MW450.39 g/mol
LogP2.95
Rot. Bonds5

About 2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide

2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide (PubChem CID 138634234) has the molecular formula C21H18F4N4O3 and a molecular weight of 450.39 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
PubChem CID138634234
Molecular FormulaC21H18F4N4O3
Molecular Weight450.39 g/mol
Exact Mass450.13
IUPAC Name2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
SMILESCC(C)(O)CNC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)nn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C21H18F4N4O3/c1-20(2,32)11-27-18(30)15-9-16(12-6-7-17(26-10-12)21(23,24)25)28-29(19(15)31)14-5-3-4-13(22)8-14/h3-10,32H,11H2,1-2H3,(H,27,30)
InChIKeyCDVWQAVMUPCHJP-UHFFFAOYSA-N
XLogP2.95
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide with MolForge

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Related Compounds

2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
CID 148614049
6-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxopyridazine-4-carboxamide
CID 135303923
2-(5-fluoro-3-pyridinyl)-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
CID 142410895
3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid
CID 138634201
6-(4-chlorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
CID 135304049
N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142411212
2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 175383185
ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate
CID 142411152
N-[(1S)-1-cyano-2-hydroxyethyl]-2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
CID 153406704
N-(2-hydroxy-2-methylpropyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide
CID 142410908
2-(5-fluoro-3-pyridinyl)-N-(2-hydroxycyclopentyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
CID 155351322
2-(3-fluorophenyl)-N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 155023004

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide?
The IUPAC name of 2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide (CID 138634234) is 2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide is CC(C)(O)CNC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)nn(-c2cccc(F)c2)c1=O.
What is the InChIKey of 2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide?
The InChIKey is CDVWQAVMUPCHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O3/c1-20(2,32)11-27-18(30)15-9-16(12-6-7-17(26-10-12)21(23,24)25)28-29(19(15)31)14-5-3-4-13(22)8-14/h3-10,32H,11H2,1-2H3,(H,27,30).
What are the key properties of 2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide?
2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide has a molecular weight of 450.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide is sourced from PubChem (CID 138634234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).