6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide

C21H18ClF3N4O3 — CID 175413314

IUPAC6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide
SMILESCC(O)(CF)C(NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccnc2)c1=O)C(F)F
InChIInChI=1S/C21H18ClF3N4O3/c1-21(32,11-23)17(18(24)25)27-19(30)15-9-16(12-4-6-13(22)7-5-12)28-29(20(15)31)14-3-2-8-26-10-14/h2-10,17-18,32H,11H2,1H3,(H,27,30)
InChIKeyATFHITDCVKBMEZ-UHFFFAOYSA-N
MW466.85 g/mol
LogP3.03
Rot. Bonds7

About 6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide

6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide (PubChem CID 175413314) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide
PubChem CID175413314
Molecular FormulaC21H18ClF3N4O3
Molecular Weight466.85 g/mol
Exact Mass466.10
IUPAC Name6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide
SMILESCC(O)(CF)C(NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccnc2)c1=O)C(F)F
InChIInChI=1S/C21H18ClF3N4O3/c1-21(32,11-23)17(18(24)25)27-19(30)15-9-16(12-4-6-13(22)7-5-12)28-29(20(15)31)14-3-2-8-26-10-14/h2-10,17-18,32H,11H2,1H3,(H,27,30)
InChIKeyATFHITDCVKBMEZ-UHFFFAOYSA-N
XLogP3.03
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide (CID 175413314) is 6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide is CC(O)(CF)C(NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccnc2)c1=O)C(F)F.
What is the InChIKey of 6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide?
The InChIKey is ATFHITDCVKBMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c1-21(32,11-23)17(18(24)25)27-19(30)15-9-16(12-4-6-13(22)7-5-12)28-29(20(15)31)14-3-2-8-26-10-14/h2-10,17-18,32H,11H2,1H3,(H,27,30).
What are the key properties of 6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide?
6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide has a molecular weight of 466.85 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide is sourced from PubChem (CID 175413314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).