N-(1-hydroxypropan-2-yl)-3-oxo-2-phenyl-6-[5-(trifluoromethyl)-2-pyridinyl]pyridazine-4-carboxamide

C20H17F3N4O3 — CID 155090769

IUPACN-(1-hydroxypropan-2-yl)-3-oxo-2-phenyl-6-[5-(trifluoromethyl)-2-pyridinyl]pyridazine-4-carboxamide
SMILESCC(CO)NC(=O)c1cc(-c2ccc(C(F)(F)F)cn2)nn(-c2ccccc2)c1=O
InChIInChI=1S/C20H17F3N4O3/c1-12(11-28)25-18(29)15-9-17(16-8-7-13(10-24-16)20(21,22)23)26-27(19(15)30)14-5-3-2-4-6-14/h2-10,12,28H,11H2,1H3,(H,25,29)
InChIKeyMTEJKZCFGDRECJ-UHFFFAOYSA-N
MW418.38 g/mol
LogP2.42
Rot. Bonds5

About N-(1-hydroxypropan-2-yl)-3-oxo-2-phenyl-6-[5-(trifluoromethyl)-2-pyridinyl]pyridazine-4-carboxamide

N-(1-hydroxypropan-2-yl)-3-oxo-2-phenyl-6-[5-(trifluoromethyl)-2-pyridinyl]pyridazine-4-carboxamide (PubChem CID 155090769) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-3-oxo-2-phenyl-6-[5-(trifluoromethyl)-2-pyridinyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-3-oxo-2-phenyl-6-[5-(trifluoromethyl)-2-pyridinyl]pyridazine-4-carboxamide
PubChem CID155090769
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC NameN-(1-hydroxypropan-2-yl)-3-oxo-2-phenyl-6-[5-(trifluoromethyl)-2-pyridinyl]pyridazine-4-carboxamide
SMILESCC(CO)NC(=O)c1cc(-c2ccc(C(F)(F)F)cn2)nn(-c2ccccc2)c1=O
InChIInChI=1S/C20H17F3N4O3/c1-12(11-28)25-18(29)15-9-17(16-8-7-13(10-24-16)20(21,22)23)26-27(19(15)30)14-5-3-2-4-6-14/h2-10,12,28H,11H2,1H3,(H,25,29)
InChIKeyMTEJKZCFGDRECJ-UHFFFAOYSA-N
XLogP2.42
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135304788
6-[4-(dimethylamino)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
CID 135303921
6-[6-(4-fluorophenyl)-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 167518069
2-(3-fluorophenyl)-N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 155023004
N-[(2R)-1-fluoro-3-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142410936
N-(1-hydroxypropan-2-yl)-6-oxo-1-phenylpyridazine-3-carboxamide
CID 110887303
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
3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid
CID 138634201
6-[4-(difluoromethoxy)phenyl]-N-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 155337552
3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142411020
3-oxo-2-pyridin-3-yl-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 175413296
3-oxo-2-pyridin-3-yl-N-(1,1,3-trifluoro-3-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 175413350

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-3-oxo-2-phenyl-6-[5-(trifluoromethyl)-2-pyridinyl]pyridazine-4-carboxamide?
The IUPAC name of N-(1-hydroxypropan-2-yl)-3-oxo-2-phenyl-6-[5-(trifluoromethyl)-2-pyridinyl]pyridazine-4-carboxamide (CID 155090769) is N-(1-hydroxypropan-2-yl)-3-oxo-2-phenyl-6-[5-(trifluoromethyl)-2-pyridinyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-3-oxo-2-phenyl-6-[5-(trifluoromethyl)-2-pyridinyl]pyridazine-4-carboxamide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-3-oxo-2-phenyl-6-[5-(trifluoromethyl)-2-pyridinyl]pyridazine-4-carboxamide is CC(CO)NC(=O)c1cc(-c2ccc(C(F)(F)F)cn2)nn(-c2ccccc2)c1=O.
What is the InChIKey of N-(1-hydroxypropan-2-yl)-3-oxo-2-phenyl-6-[5-(trifluoromethyl)-2-pyridinyl]pyridazine-4-carboxamide?
The InChIKey is MTEJKZCFGDRECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-12(11-28)25-18(29)15-9-17(16-8-7-13(10-24-16)20(21,22)23)26-27(19(15)30)14-5-3-2-4-6-14/h2-10,12,28H,11H2,1H3,(H,25,29).
What are the key properties of N-(1-hydroxypropan-2-yl)-3-oxo-2-phenyl-6-[5-(trifluoromethyl)-2-pyridinyl]pyridazine-4-carboxamide?
N-(1-hydroxypropan-2-yl)-3-oxo-2-phenyl-6-[5-(trifluoromethyl)-2-pyridinyl]pyridazine-4-carboxamide has a molecular weight of 418.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-3-oxo-2-phenyl-6-[5-(trifluoromethyl)-2-pyridinyl]pyridazine-4-carboxamide is sourced from PubChem (CID 155090769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).