[(2S)-1-amino-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C16H14F3N3O4 — CID 7614103

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)O[C@@H](C)C(N)=O)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3N3O4/c1-8-6-12(23)13(15(25)26-9(2)14(20)24)21-22(8)11-5-3-4-10(7-11)16(17,18)19/h3-7,9H,1-2H3,(H2,20,24)/t9-/m0/s1
InChIKeyAEEYVCYARDTSMF-VIFPVBQESA-N
MW369.30 g/mol
LogP1.59
Rot. Bonds4

About [(2S)-1-amino-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

[(2S)-1-amino-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 7614103) has the molecular formula C16H14F3N3O4 and a molecular weight of 369.30 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID7614103
Molecular FormulaC16H14F3N3O4
Molecular Weight369.30 g/mol
Exact Mass369.09
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)O[C@@H](C)C(N)=O)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3N3O4/c1-8-6-12(23)13(15(25)26-9(2)14(20)24)21-22(8)11-5-3-4-10(7-11)16(17,18)19/h3-7,9H,1-2H3,(H2,20,24)/t9-/m0/s1
InChIKeyAEEYVCYARDTSMF-VIFPVBQESA-N
XLogP1.59
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 7614103) is [(2S)-1-amino-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)O[C@@H](C)C(N)=O)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is AEEYVCYARDTSMF-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14F3N3O4/c1-8-6-12(23)13(15(25)26-9(2)14(20)24)21-22(8)11-5-3-4-10(7-11)16(17,18)19/h3-7,9H,1-2H3,(H2,20,24)/t9-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
[(2S)-1-amino-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 369.30 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 7614103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).