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

C22H22F2N6O2 — CID 118320591

IUPAC4-[(2,3-difluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide
SMILESNC(=O)c1nnc(Nc2ccc(N3CCOCC3)cc2)cc1NCc1cccc(F)c1F
InChIInChI=1S/C22H22F2N6O2/c23-17-3-1-2-14(20(17)24)13-26-18-12-19(28-29-21(18)22(25)31)27-15-4-6-16(7-5-15)30-8-10-32-11-9-30/h1-7,12H,8-11,13H2,(H2,25,31)(H2,26,27,28)
InChIKeyQLSICQDYYQMYEI-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.05
Rot. Bonds7

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

4-[(2,3-difluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide (PubChem CID 118320591) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[(2,3-difluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide
PubChem CID118320591
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name4-[(2,3-difluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide
SMILESNC(=O)c1nnc(Nc2ccc(N3CCOCC3)cc2)cc1NCc1cccc(F)c1F
InChIInChI=1S/C22H22F2N6O2/c23-17-3-1-2-14(20(17)24)13-26-18-12-19(28-29-21(18)22(25)31)27-15-4-6-16(7-5-15)30-8-10-32-11-9-30/h1-7,12H,8-11,13H2,(H2,25,31)(H2,26,27,28)
InChIKeyQLSICQDYYQMYEI-UHFFFAOYSA-N
XLogP3.05
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.05
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-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide?
The IUPAC name of 4-[(2,3-difluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide (CID 118320591) is 4-[(2,3-difluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[(2,3-difluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide?
The canonical SMILES for 4-[(2,3-difluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide is NC(=O)c1nnc(Nc2ccc(N3CCOCC3)cc2)cc1NCc1cccc(F)c1F.
What is the InChIKey of 4-[(2,3-difluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide?
The InChIKey is QLSICQDYYQMYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c23-17-3-1-2-14(20(17)24)13-26-18-12-19(28-29-21(18)22(25)31)27-15-4-6-16(7-5-15)30-8-10-32-11-9-30/h1-7,12H,8-11,13H2,(H2,25,31)(H2,26,27,28).
What are the key properties of 4-[(2,3-difluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide?
4-[(2,3-difluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 3.05, 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-(4-morpholin-4-ylanilino)pyridazine-3-carboxamide is sourced from PubChem (CID 118320591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).