ethyl 2-[1-[4-(trifluoromethyl)anilino]phthalazin-6-yl]pyridine-3-carboxylate

C23H17F3N4O2 — CID 11305185

IUPACethyl 2-[1-[4-(trifluoromethyl)anilino]phthalazin-6-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)nncc2c1
InChIInChI=1S/C23H17F3N4O2/c1-2-32-22(31)19-4-3-11-27-20(19)14-5-10-18-15(12-14)13-28-30-21(18)29-17-8-6-16(7-9-17)23(24,25)26/h3-13H,2H2,1H3,(H,29,30)
InChIKeyFQCQGEUZVBFEGV-UHFFFAOYSA-N
MW438.41 g/mol
LogP5.63
Rot. Bonds5

About ethyl 2-[1-[4-(trifluoromethyl)anilino]phthalazin-6-yl]pyridine-3-carboxylate

ethyl 2-[1-[4-(trifluoromethyl)anilino]phthalazin-6-yl]pyridine-3-carboxylate (PubChem CID 11305185) has the molecular formula C23H17F3N4O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is ethyl 2-[1-[4-(trifluoromethyl)anilino]phthalazin-6-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[4-(trifluoromethyl)anilino]phthalazin-6-yl]pyridine-3-carboxylate
PubChem CID11305185
Molecular FormulaC23H17F3N4O2
Molecular Weight438.41 g/mol
Exact Mass438.13
IUPAC Nameethyl 2-[1-[4-(trifluoromethyl)anilino]phthalazin-6-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)nncc2c1
InChIInChI=1S/C23H17F3N4O2/c1-2-32-22(31)19-4-3-11-27-20(19)14-5-10-18-15(12-14)13-28-30-21(18)29-17-8-6-16(7-9-17)23(24,25)26/h3-13H,2H2,1H3,(H,29,30)
InChIKeyFQCQGEUZVBFEGV-UHFFFAOYSA-N
XLogP5.63
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-(trifluoromethyl)anilino]phthalazin-6-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[1-[4-(trifluoromethyl)anilino]phthalazin-6-yl]pyridine-3-carboxylate (CID 11305185) is ethyl 2-[1-[4-(trifluoromethyl)anilino]phthalazin-6-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[1-[4-(trifluoromethyl)anilino]phthalazin-6-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[1-[4-(trifluoromethyl)anilino]phthalazin-6-yl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)nncc2c1.
What is the InChIKey of ethyl 2-[1-[4-(trifluoromethyl)anilino]phthalazin-6-yl]pyridine-3-carboxylate?
The InChIKey is FQCQGEUZVBFEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2/c1-2-32-22(31)19-4-3-11-27-20(19)14-5-10-18-15(12-14)13-28-30-21(18)29-17-8-6-16(7-9-17)23(24,25)26/h3-13H,2H2,1H3,(H,29,30).
What are the key properties of ethyl 2-[1-[4-(trifluoromethyl)anilino]phthalazin-6-yl]pyridine-3-carboxylate?
ethyl 2-[1-[4-(trifluoromethyl)anilino]phthalazin-6-yl]pyridine-3-carboxylate has a molecular weight of 438.41 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-(trifluoromethyl)anilino]phthalazin-6-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11305185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).