ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate

C20H18F3N5O2 — CID 72709146

IUPACethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)nn1
InChIInChI=1S/C20H18F3N5O2/c1-2-30-18(29)9-7-14-6-8-16(28-27-14)13-4-3-5-15(12-13)25-19-24-11-10-17(26-19)20(21,22)23/h3-6,8,10-12H,2,7,9H2,1H3,(H,24,25,26)
InChIKeyHQBMCHTZOOXRAV-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.19
Rot. Bonds7

About ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate

ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate (PubChem CID 72709146) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate
PubChem CID72709146
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Nameethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)nn1
InChIInChI=1S/C20H18F3N5O2/c1-2-30-18(29)9-7-14-6-8-16(28-27-14)13-4-3-5-15(12-13)25-19-24-11-10-17(26-19)20(21,22)23/h3-6,8,10-12H,2,7,9H2,1H3,(H,24,25,26)
InChIKeyHQBMCHTZOOXRAV-UHFFFAOYSA-N
XLogP4.19
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate?
The IUPAC name of ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate (CID 72709146) is ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate?
The canonical SMILES for ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate is CCOC(=O)CCc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)nn1.
What is the InChIKey of ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate?
The InChIKey is HQBMCHTZOOXRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-2-30-18(29)9-7-14-6-8-16(28-27-14)13-4-3-5-15(12-13)25-19-24-11-10-17(26-19)20(21,22)23/h3-6,8,10-12H,2,7,9H2,1H3,(H,24,25,26).
What are the key properties of ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate?
ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate has a molecular weight of 417.39 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate is sourced from PubChem (CID 72709146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).