N-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carboxamide

C22H23FN4O3 — CID 8549346

IUPACN-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c(=O)cc2OC)cc1
InChIInChI=1S/C22H23FN4O3/c1-4-26(5-2)17-12-8-16(9-13-17)24-22(29)21-19(30-3)14-20(28)27(25-21)18-10-6-15(23)7-11-18/h6-14H,4-5H2,1-3H3,(H,24,29)
InChIKeyJKNVRMGSRSHQSB-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.48
Rot. Bonds7

About N-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carboxamide

N-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carboxamide (PubChem CID 8549346) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carboxamide
PubChem CID8549346
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC NameN-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c(=O)cc2OC)cc1
InChIInChI=1S/C22H23FN4O3/c1-4-26(5-2)17-12-8-16(9-13-17)24-22(29)21-19(30-3)14-20(28)27(25-21)18-10-6-15(23)7-11-18/h6-14H,4-5H2,1-3H3,(H,24,29)
InChIKeyJKNVRMGSRSHQSB-UHFFFAOYSA-N
XLogP3.48
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carboxamide (CID 8549346) is N-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carboxamide is CCN(CC)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c(=O)cc2OC)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carboxamide?
The InChIKey is JKNVRMGSRSHQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-4-26(5-2)17-12-8-16(9-13-17)24-22(29)21-19(30-3)14-20(28)27(25-21)18-10-6-15(23)7-11-18/h6-14H,4-5H2,1-3H3,(H,24,29).
What are the key properties of N-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carboxamide?
N-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 8549346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).