methyl 4-[methyl-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoate

C19H20F3N3O4 — CID 39491205

IUPACmethyl 4-[methyl-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O
InChIInChI=1S/C19H20F3N3O4/c1-12-11-15(26)17(18(28)24(2)10-6-9-16(27)29-3)23-25(12)14-8-5-4-7-13(14)19(20,21)22/h4-5,7-8,11H,6,9-10H2,1-3H3
InChIKeyOTPKJDXYZKZAFZ-UHFFFAOYSA-N
MW411.38 g/mol
LogP2.58
Rot. Bonds6

About methyl 4-[methyl-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoate

methyl 4-[methyl-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoate (PubChem CID 39491205) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is methyl 4-[methyl-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoate
PubChem CID39491205
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Namemethyl 4-[methyl-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O
InChIInChI=1S/C19H20F3N3O4/c1-12-11-15(26)17(18(28)24(2)10-6-9-16(27)29-3)23-25(12)14-8-5-4-7-13(14)19(20,21)22/h4-5,7-8,11H,6,9-10H2,1-3H3
InChIKeyOTPKJDXYZKZAFZ-UHFFFAOYSA-N
XLogP2.58
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoate (CID 39491205) is methyl 4-[methyl-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoate is COC(=O)CCCN(C)C(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O.
What is the InChIKey of methyl 4-[methyl-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoate?
The InChIKey is OTPKJDXYZKZAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-12-11-15(26)17(18(28)24(2)10-6-9-16(27)29-3)23-25(12)14-8-5-4-7-13(14)19(20,21)22/h4-5,7-8,11H,6,9-10H2,1-3H3.
What are the key properties of methyl 4-[methyl-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoate?
methyl 4-[methyl-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoate has a molecular weight of 411.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoate is sourced from PubChem (CID 39491205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).