ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate

C21H20F3N5O2 — CID 72709142

IUPACethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)nn1
InChIInChI=1S/C21H20F3N5O2/c1-3-31-19(30)7-5-15-4-6-17(29-28-15)14-10-13(2)11-16(12-14)26-20-25-9-8-18(27-20)21(22,23)24/h4,6,8-12H,3,5,7H2,1-2H3,(H,25,26,27)
InChIKeyXGIZTDZNFMJQSC-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.50
Rot. Bonds7

About ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate

ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate (PubChem CID 72709142) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate
PubChem CID72709142
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Nameethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)nn1
InChIInChI=1S/C21H20F3N5O2/c1-3-31-19(30)7-5-15-4-6-17(29-28-15)14-10-13(2)11-16(12-14)26-20-25-9-8-18(27-20)21(22,23)24/h4,6,8-12H,3,5,7H2,1-2H3,(H,25,26,27)
InChIKeyXGIZTDZNFMJQSC-UHFFFAOYSA-N
XLogP4.50
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.50
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-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate?
The IUPAC name of ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate (CID 72709142) is ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate?
The canonical SMILES for ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate is CCOC(=O)CCc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)nn1.
What is the InChIKey of ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate?
The InChIKey is XGIZTDZNFMJQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-3-31-19(30)7-5-15-4-6-17(29-28-15)14-10-13(2)11-16(12-14)26-20-25-9-8-18(27-20)21(22,23)24/h4,6,8-12H,3,5,7H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate?
ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate has a molecular weight of 431.42 g/mol, XLogP of 4.50, 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-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate is sourced from PubChem (CID 72709142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).