5,6-diethyl-3-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-4-carbonitrile

C19H22FN5O — CID 133378832

IUPAC5,6-diethyl-3-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-4-carbonitrile
SMILESCCc1nnc(Nc2ccc(N3CCOCC3)c(F)c2)c(C#N)c1CC
InChIInChI=1S/C19H22FN5O/c1-3-14-15(12-21)19(24-23-17(14)4-2)22-13-5-6-18(16(20)11-13)25-7-9-26-10-8-25/h5-6,11H,3-4,7-10H2,1-2H3,(H,22,24)
InChIKeyKPKIGOUSYNZFLP-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.19
Rot. Bonds5

About 5,6-diethyl-3-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-4-carbonitrile

5,6-diethyl-3-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-4-carbonitrile (PubChem CID 133378832) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is 5,6-diethyl-3-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-diethyl-3-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-4-carbonitrile
PubChem CID133378832
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name5,6-diethyl-3-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-4-carbonitrile
SMILESCCc1nnc(Nc2ccc(N3CCOCC3)c(F)c2)c(C#N)c1CC
InChIInChI=1S/C19H22FN5O/c1-3-14-15(12-21)19(24-23-17(14)4-2)22-13-5-6-18(16(20)11-13)25-7-9-26-10-8-25/h5-6,11H,3-4,7-10H2,1-2H3,(H,22,24)
InChIKeyKPKIGOUSYNZFLP-UHFFFAOYSA-N
XLogP3.19
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.19
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 5,6-diethyl-3-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-4-carbonitrile?
The IUPAC name of 5,6-diethyl-3-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-4-carbonitrile (CID 133378832) is 5,6-diethyl-3-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-diethyl-3-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-diethyl-3-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-4-carbonitrile is CCc1nnc(Nc2ccc(N3CCOCC3)c(F)c2)c(C#N)c1CC.
What is the InChIKey of 5,6-diethyl-3-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-4-carbonitrile?
The InChIKey is KPKIGOUSYNZFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O/c1-3-14-15(12-21)19(24-23-17(14)4-2)22-13-5-6-18(16(20)11-13)25-7-9-26-10-8-25/h5-6,11H,3-4,7-10H2,1-2H3,(H,22,24).
What are the key properties of 5,6-diethyl-3-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-4-carbonitrile?
5,6-diethyl-3-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-4-carbonitrile has a molecular weight of 355.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-4-carbonitrile is sourced from PubChem (CID 133378832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).