2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide

C20H17F4N5O3 — CID 148614049

IUPAC2-(5-fluoro-3-pyridinyl)-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(-c2cncc(F)c2)c1=O
InChIInChI=1S/C20H17F4N5O3/c1-19(2,32)10-27-17(30)14-6-15(11-3-4-16(26-7-11)20(22,23)24)28-29(18(14)31)13-5-12(21)8-25-9-13/h3-9,32H,10H2,1-2H3,(H,27,30)
InChIKeyNEYCTEMJYTYCAA-UHFFFAOYSA-N
MW451.38 g/mol
LogP2.35
Rot. Bonds5

About 2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide

2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide (PubChem CID 148614049) has the molecular formula C20H17F4N5O3 and a molecular weight of 451.38 g/mol. Its IUPAC name is 2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide.

Molecular Properties

Compound Name2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
PubChem CID148614049
Molecular FormulaC20H17F4N5O3
Molecular Weight451.38 g/mol
Exact Mass451.13
IUPAC Name2-(5-fluoro-3-pyridinyl)-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(-c2cncc(F)c2)c1=O
InChIInChI=1S/C20H17F4N5O3/c1-19(2,32)10-27-17(30)14-6-15(11-3-4-16(26-7-11)20(22,23)24)28-29(18(14)31)13-5-12(21)8-25-9-13/h3-9,32H,10H2,1-2H3,(H,27,30)
InChIKeyNEYCTEMJYTYCAA-UHFFFAOYSA-N
XLogP2.35
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide?
The IUPAC name of 2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide (CID 148614049) is 2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide.
What is the SMILES notation for 2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide?
The canonical SMILES for 2-(5-fluoro-3-pyridinyl)-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(-c2cncc(F)c2)c1=O.
What is the InChIKey of 2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide?
The InChIKey is NEYCTEMJYTYCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O3/c1-19(2,32)10-27-17(30)14-6-15(11-3-4-16(26-7-11)20(22,23)24)28-29(18(14)31)13-5-12(21)8-25-9-13/h3-9,32H,10H2,1-2H3,(H,27,30).
What are the key properties of 2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide?
2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide has a molecular weight of 451.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide is sourced from PubChem (CID 148614049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).