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

C24H17F3N4O — CID 58447864

IUPAC1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one
SMILESO=C(Cc1ccc(-c2ccnnc2)c(C(F)(F)F)c1)Cc1ccc(-c2ccccn2)cn1
InChIInChI=1S/C24H17F3N4O/c25-24(26,27)22-12-16(4-7-21(22)17-8-10-30-31-15-17)11-20(32)13-19-6-5-18(14-29-19)23-3-1-2-9-28-23/h1-10,12,14-15H,11,13H2
InChIKeyASHSCBKTZLSPCE-UHFFFAOYSA-N
MW434.42 g/mol
LogP4.97
Rot. Bonds6

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

1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one (PubChem CID 58447864) has the molecular formula C24H17F3N4O and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one.

Molecular Properties

Compound Name1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one
PubChem CID58447864
Molecular FormulaC24H17F3N4O
Molecular Weight434.42 g/mol
Exact Mass434.14
IUPAC Name1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one
SMILESO=C(Cc1ccc(-c2ccnnc2)c(C(F)(F)F)c1)Cc1ccc(-c2ccccn2)cn1
InChIInChI=1S/C24H17F3N4O/c25-24(26,27)22-12-16(4-7-21(22)17-8-10-30-31-15-17)11-20(32)13-19-6-5-18(14-29-19)23-3-1-2-9-28-23/h1-10,12,14-15H,11,13H2
InChIKeyASHSCBKTZLSPCE-UHFFFAOYSA-N
XLogP4.97
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one?
The IUPAC name of 1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one (CID 58447864) is 1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one.
What is the SMILES notation for 1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one?
The canonical SMILES for 1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one is O=C(Cc1ccc(-c2ccnnc2)c(C(F)(F)F)c1)Cc1ccc(-c2ccccn2)cn1.
What is the InChIKey of 1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one?
The InChIKey is ASHSCBKTZLSPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O/c25-24(26,27)22-12-16(4-7-21(22)17-8-10-30-31-15-17)11-20(32)13-19-6-5-18(14-29-19)23-3-1-2-9-28-23/h1-10,12,14-15H,11,13H2.
What are the key properties of 1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one?
1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one has a molecular weight of 434.42 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one is sourced from PubChem (CID 58447864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).