1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide

C21H18F2N4O3 — CID 53065999

IUPAC1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(=O)n(CCC(=O)Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C21H18F2N4O3/c1-13-2-4-14(5-3-13)25-21(30)18-8-9-20(29)27(26-18)11-10-19(28)24-15-6-7-16(22)17(23)12-15/h2-9,12H,10-11H2,1H3,(H,24,28)(H,25,30)
InChIKeyQPSMSSBUPMFECP-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.11
Rot. Bonds6

About 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide

1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 53065999) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
PubChem CID53065999
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(=O)n(CCC(=O)Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C21H18F2N4O3/c1-13-2-4-14(5-3-13)25-21(30)18-8-9-20(29)27(26-18)11-10-19(28)24-15-6-7-16(22)17(23)12-15/h2-9,12H,10-11H2,1H3,(H,24,28)(H,25,30)
InChIKeyQPSMSSBUPMFECP-UHFFFAOYSA-N
XLogP3.11
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066181
1-(3-anilino-3-oxopropyl)-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066008
1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53065956
1-butyl-N-(3,4-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 42161973
1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53065987
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 41247819
1-(3-anilino-3-oxopropyl)-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066191
1-[2-(4-fluoroanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 26845085
1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-6-oxo-N-phenylpyridazine-3-carboxamide
CID 53065932
N-(3,4-dimethylphenyl)-1-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-6-oxopyridazine-3-carboxamide
CID 53066184
1-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066077
1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066085

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide (CID 53065999) is 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(=O)n(CCC(=O)Nc3ccc(F)c(F)c3)n2)cc1.
What is the InChIKey of 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is QPSMSSBUPMFECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c1-13-2-4-14(5-3-13)25-21(30)18-8-9-20(29)27(26-18)11-10-19(28)24-15-6-7-16(22)17(23)12-15/h2-9,12H,10-11H2,1H3,(H,24,28)(H,25,30).
What are the key properties of 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide?
1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 412.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluoroanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 53065999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).