1-(5-pyridazin-3-yl-2-pyridinyl)-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one

C23H16F3N5O — CID 58447759

IUPAC1-(5-pyridazin-3-yl-2-pyridinyl)-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(Cc1ccc(-c2ccnnc2)c(C(F)(F)F)c1)Cc1ccc(-c2cccnn2)cn1
InChIInChI=1S/C23H16F3N5O/c24-23(25,26)21-11-15(3-6-20(21)16-7-9-28-30-14-16)10-19(32)12-18-5-4-17(13-27-18)22-2-1-8-29-31-22/h1-9,11,13-14H,10,12H2
InChIKeyKFNJABREQOSXHF-UHFFFAOYSA-N
MW435.41 g/mol
LogP4.37
Rot. Bonds6

About 1-(5-pyridazin-3-yl-2-pyridinyl)-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one

1-(5-pyridazin-3-yl-2-pyridinyl)-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 58447759) has the molecular formula C23H16F3N5O and a molecular weight of 435.41 g/mol. Its IUPAC name is 1-(5-pyridazin-3-yl-2-pyridinyl)-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(5-pyridazin-3-yl-2-pyridinyl)-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID58447759
Molecular FormulaC23H16F3N5O
Molecular Weight435.41 g/mol
Exact Mass435.13
IUPAC Name1-(5-pyridazin-3-yl-2-pyridinyl)-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(Cc1ccc(-c2ccnnc2)c(C(F)(F)F)c1)Cc1ccc(-c2cccnn2)cn1
InChIInChI=1S/C23H16F3N5O/c24-23(25,26)21-11-15(3-6-20(21)16-7-9-28-30-14-16)10-19(32)12-18-5-4-17(13-27-18)22-2-1-8-29-31-22/h1-9,11,13-14H,10,12H2
InChIKeyKFNJABREQOSXHF-UHFFFAOYSA-N
XLogP4.37
TPSA81.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-pyridazin-3-yl-2-pyridinyl)-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-(5-pyridazin-3-yl-2-pyridinyl)-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one (CID 58447759) is 1-(5-pyridazin-3-yl-2-pyridinyl)-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-(5-pyridazin-3-yl-2-pyridinyl)-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-(5-pyridazin-3-yl-2-pyridinyl)-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one is O=C(Cc1ccc(-c2ccnnc2)c(C(F)(F)F)c1)Cc1ccc(-c2cccnn2)cn1.
What is the InChIKey of 1-(5-pyridazin-3-yl-2-pyridinyl)-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is KFNJABREQOSXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O/c24-23(25,26)21-11-15(3-6-20(21)16-7-9-28-30-14-16)10-19(32)12-18-5-4-17(13-27-18)22-2-1-8-29-31-22/h1-9,11,13-14H,10,12H2.
What are the key properties of 1-(5-pyridazin-3-yl-2-pyridinyl)-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one?
1-(5-pyridazin-3-yl-2-pyridinyl)-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 435.41 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-pyridazin-3-yl-2-pyridinyl)-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 58447759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).