N-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide

C20H19F3N4O4S — CID 149032180

IUPACN-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nn(-c2cnsc2)c1=O)C(C)(C)O
InChIInChI=1S/C20H19F3N4O4S/c1-11(19(2,3)30)25-17(28)15-8-16(26-27(18(15)29)13-9-24-32-10-13)12-4-6-14(7-5-12)31-20(21,22)23/h4-11,30H,1-3H3,(H,25,28)
InChIKeyQFVKAIYAGGJJGN-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.14
Rot. Bonds6

About N-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide

N-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide (PubChem CID 149032180) has the molecular formula C20H19F3N4O4S and a molecular weight of 468.46 g/mol. Its IUPAC name is N-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide
PubChem CID149032180
Molecular FormulaC20H19F3N4O4S
Molecular Weight468.46 g/mol
Exact Mass468.11
IUPAC NameN-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nn(-c2cnsc2)c1=O)C(C)(C)O
InChIInChI=1S/C20H19F3N4O4S/c1-11(19(2,3)30)25-17(28)15-8-16(26-27(18(15)29)13-9-24-32-10-13)12-4-6-14(7-5-12)31-20(21,22)23/h4-11,30H,1-3H3,(H,25,28)
InChIKeyQFVKAIYAGGJJGN-UHFFFAOYSA-N
XLogP3.14
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(4-chlorophenyl)-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-2-(1,2-thiazol-4-yl)pyridazine-4-carboxamide
CID 142411098
N-(2-hydroxy-2-methylpropyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide
CID 142410908
2-[1-(difluoromethyl)pyrazol-4-yl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 153406700
6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 135303744
N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)phenyl]pyridazine-4-carboxamide
CID 175807412
N-[(2S)-3-fluoro-2-hydroxypropyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide
CID 135308525
3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide
CID 142411072
3-oxo-2-pyridin-3-yl-N-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135303973
methyl 3-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylate
CID 175820685
6-[4-(difluoromethoxy)phenyl]-N-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 155337552
N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135304788
2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetic acid
CID 166086691

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide?
The IUPAC name of N-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide (CID 149032180) is N-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide?
The canonical SMILES for N-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide is CC(NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nn(-c2cnsc2)c1=O)C(C)(C)O.
What is the InChIKey of N-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide?
The InChIKey is QFVKAIYAGGJJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4S/c1-11(19(2,3)30)25-17(28)15-8-16(26-27(18(15)29)13-9-24-32-10-13)12-4-6-14(7-5-12)31-20(21,22)23/h4-11,30H,1-3H3,(H,25,28).
What are the key properties of N-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide?
N-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide has a molecular weight of 468.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 149032180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).