1-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide

C20H16F2N4O4 — CID 27443507

IUPAC1-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C20H16F2N4O4/c1-30-14-5-2-12(3-6-14)24-20(29)17-8-9-19(28)26(25-17)11-18(27)23-13-4-7-15(21)16(22)10-13/h2-10H,11H2,1H3,(H,23,27)(H,24,29)
InChIKeyLYZJMEDJIIPYPV-UHFFFAOYSA-N
MW414.37 g/mol
LogP2.42
Rot. Bonds6

About 1-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide

1-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 27443507) has the molecular formula C20H16F2N4O4 and a molecular weight of 414.37 g/mol. Its IUPAC name is 1-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide
PubChem CID27443507
Molecular FormulaC20H16F2N4O4
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Name1-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C20H16F2N4O4/c1-30-14-5-2-12(3-6-14)24-20(29)17-8-9-19(28)26(25-17)11-18(27)23-13-4-7-15(21)16(22)10-13/h2-10H,11H2,1H3,(H,23,27)(H,24,29)
InChIKeyLYZJMEDJIIPYPV-UHFFFAOYSA-N
XLogP2.42
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide (CID 27443507) is 1-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide is COc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3ccc(F)c(F)c3)n2)cc1.
What is the InChIKey of 1-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is LYZJMEDJIIPYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O4/c1-30-14-5-2-12(3-6-14)24-20(29)17-8-9-19(28)26(25-17)11-18(27)23-13-4-7-15(21)16(22)10-13/h2-10H,11H2,1H3,(H,23,27)(H,24,29).
What are the key properties of 1-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide?
1-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 414.37 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 27443507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).