[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C25H21F3N4O4 — CID 35653000

IUPAC[(2R)-1-[N-(2-cyanoethyl)anilino]-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(=O)N(CCC#N)c2ccccc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4O4/c1-16-14-21(33)22(30-32(16)20-11-6-8-18(15-20)25(26,27)28)24(35)36-17(2)23(34)31(13-7-12-29)19-9-4-3-5-10-19/h3-6,8-11,14-15,17H,7,13H2,1-2H3/t17-/m1/s1
InChIKeyMVLUMXJWARRECO-QGZVFWFLSA-N
MW498.46 g/mol
LogP4.05
Rot. Bonds7

About [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 35653000) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID35653000
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name[(2R)-1-[N-(2-cyanoethyl)anilino]-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(=O)N(CCC#N)c2ccccc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4O4/c1-16-14-21(33)22(30-32(16)20-11-6-8-18(15-20)25(26,27)28)24(35)36-17(2)23(34)31(13-7-12-29)19-9-4-3-5-10-19/h3-6,8-11,14-15,17H,7,13H2,1-2H3/t17-/m1/s1
InChIKeyMVLUMXJWARRECO-QGZVFWFLSA-N
XLogP4.05
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 35653000) is [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for [(2R)-1-[N-(2-cyanoethyl)anilino]-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(=O)N(CCC#N)c2ccccc2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is MVLUMXJWARRECO-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c1-16-14-21(33)22(30-32(16)20-11-6-8-18(15-20)25(26,27)28)24(35)36-17(2)23(34)31(13-7-12-29)19-9-4-3-5-10-19/h3-6,8-11,14-15,17H,7,13H2,1-2H3/t17-/m1/s1.
What are the key properties of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 498.46 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 35653000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).