1-butyl-N-methyl-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridazine-3-carboxamide

C18H19F3N4O3 — CID 2461863

IUPAC1-butyl-N-methyl-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)ccc1=O
InChIInChI=1S/C18H19F3N4O3/c1-3-4-9-25-15(27)8-7-13(23-25)18(28)24(2)10-14(26)22-12-6-5-11(19)16(20)17(12)21/h5-8H,3-4,9-10H2,1-2H3,(H,22,26)
InChIKeyWPTAFYJVNCPPTL-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.17
Rot. Bonds7

About 1-butyl-N-methyl-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridazine-3-carboxamide

1-butyl-N-methyl-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridazine-3-carboxamide (PubChem CID 2461863) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 1-butyl-N-methyl-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-methyl-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridazine-3-carboxamide
PubChem CID2461863
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name1-butyl-N-methyl-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)ccc1=O
InChIInChI=1S/C18H19F3N4O3/c1-3-4-9-25-15(27)8-7-13(23-25)18(28)24(2)10-14(26)22-12-6-5-11(19)16(20)17(12)21/h5-8H,3-4,9-10H2,1-2H3,(H,22,26)
InChIKeyWPTAFYJVNCPPTL-UHFFFAOYSA-N
XLogP2.17
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-methyl-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridazine-3-carboxamide?
The IUPAC name of 1-butyl-N-methyl-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridazine-3-carboxamide (CID 2461863) is 1-butyl-N-methyl-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridazine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-methyl-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridazine-3-carboxamide?
The canonical SMILES for 1-butyl-N-methyl-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridazine-3-carboxamide is CCCCn1nc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)ccc1=O.
What is the InChIKey of 1-butyl-N-methyl-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridazine-3-carboxamide?
The InChIKey is WPTAFYJVNCPPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-3-4-9-25-15(27)8-7-13(23-25)18(28)24(2)10-14(26)22-12-6-5-11(19)16(20)17(12)21/h5-8H,3-4,9-10H2,1-2H3,(H,22,26).
What are the key properties of 1-butyl-N-methyl-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridazine-3-carboxamide?
1-butyl-N-methyl-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridazine-3-carboxamide has a molecular weight of 396.37 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-methyl-6-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridazine-3-carboxamide is sourced from PubChem (CID 2461863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).