4-[(2,3-difluorophenyl)methylamino]-6-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-3-carboxamide

C22H21F3N6O2 — CID 118320581

IUPAC4-[(2,3-difluorophenyl)methylamino]-6-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-3-carboxamide
SMILESNC(=O)c1nnc(Nc2ccc(N3CCOCC3)c(F)c2)cc1NCc1cccc(F)c1F
InChIInChI=1S/C22H21F3N6O2/c23-15-3-1-2-13(20(15)25)12-27-17-11-19(29-30-21(17)22(26)32)28-14-4-5-18(16(24)10-14)31-6-8-33-9-7-31/h1-5,10-11H,6-9,12H2,(H2,26,32)(H2,27,28,29)
InChIKeyGPAYZYDFNBBTSF-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.19
Rot. Bonds7

About 4-[(2,3-difluorophenyl)methylamino]-6-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-3-carboxamide

4-[(2,3-difluorophenyl)methylamino]-6-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-3-carboxamide (PubChem CID 118320581) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)methylamino]-6-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[(2,3-difluorophenyl)methylamino]-6-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-3-carboxamide
PubChem CID118320581
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name4-[(2,3-difluorophenyl)methylamino]-6-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-3-carboxamide
SMILESNC(=O)c1nnc(Nc2ccc(N3CCOCC3)c(F)c2)cc1NCc1cccc(F)c1F
InChIInChI=1S/C22H21F3N6O2/c23-15-3-1-2-13(20(15)25)12-27-17-11-19(29-30-21(17)22(26)32)28-14-4-5-18(16(24)10-14)31-6-8-33-9-7-31/h1-5,10-11H,6-9,12H2,(H2,26,32)(H2,27,28,29)
InChIKeyGPAYZYDFNBBTSF-UHFFFAOYSA-N
XLogP3.19
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.19
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-[(2,3-difluorophenyl)methylamino]-6-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-3-carboxamide?
The IUPAC name of 4-[(2,3-difluorophenyl)methylamino]-6-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-3-carboxamide (CID 118320581) is 4-[(2,3-difluorophenyl)methylamino]-6-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[(2,3-difluorophenyl)methylamino]-6-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-3-carboxamide?
The canonical SMILES for 4-[(2,3-difluorophenyl)methylamino]-6-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-3-carboxamide is NC(=O)c1nnc(Nc2ccc(N3CCOCC3)c(F)c2)cc1NCc1cccc(F)c1F.
What is the InChIKey of 4-[(2,3-difluorophenyl)methylamino]-6-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-3-carboxamide?
The InChIKey is GPAYZYDFNBBTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c23-15-3-1-2-13(20(15)25)12-27-17-11-19(29-30-21(17)22(26)32)28-14-4-5-18(16(24)10-14)31-6-8-33-9-7-31/h1-5,10-11H,6-9,12H2,(H2,26,32)(H2,27,28,29).
What are the key properties of 4-[(2,3-difluorophenyl)methylamino]-6-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-3-carboxamide?
4-[(2,3-difluorophenyl)methylamino]-6-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-3-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluorophenyl)methylamino]-6-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-3-carboxamide is sourced from PubChem (CID 118320581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).