4-[(3-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide

C22H23FN6O2 — CID 118320603

IUPAC4-[(3-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide
SMILESNC(=O)c1nnc(Nc2ccc(N3CCOCC3)cc2)cc1NCc1cccc(F)c1
InChIInChI=1S/C22H23FN6O2/c23-16-3-1-2-15(12-16)14-25-19-13-20(27-28-21(19)22(24)30)26-17-4-6-18(7-5-17)29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H2,24,30)(H2,25,26,27)
InChIKeyVRLQSGCMPQTABV-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.91
Rot. Bonds7

About 4-[(3-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide

4-[(3-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide (PubChem CID 118320603) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide
PubChem CID118320603
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name4-[(3-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide
SMILESNC(=O)c1nnc(Nc2ccc(N3CCOCC3)cc2)cc1NCc1cccc(F)c1
InChIInChI=1S/C22H23FN6O2/c23-16-3-1-2-15(12-16)14-25-19-13-20(27-28-21(19)22(24)30)26-17-4-6-18(7-5-17)29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H2,24,30)(H2,25,26,27)
InChIKeyVRLQSGCMPQTABV-UHFFFAOYSA-N
XLogP2.91
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[(3-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide?
The IUPAC name of 4-[(3-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide (CID 118320603) is 4-[(3-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[(3-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide?
The canonical SMILES for 4-[(3-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide is NC(=O)c1nnc(Nc2ccc(N3CCOCC3)cc2)cc1NCc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide?
The InChIKey is VRLQSGCMPQTABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c23-16-3-1-2-15(12-16)14-25-19-13-20(27-28-21(19)22(24)30)26-17-4-6-18(7-5-17)29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H2,24,30)(H2,25,26,27).
What are the key properties of 4-[(3-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide?
4-[(3-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide is sourced from PubChem (CID 118320603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).