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

C23H24F2N6O2 — CID 118320593

IUPAC4-[(2,3-difluorophenyl)methylamino]-6-(3-methyl-4-morpholin-4-ylanilino)pyridazine-3-carboxamide
SMILESCc1cc(Nc2cc(NCc3cccc(F)c3F)c(C(N)=O)nn2)ccc1N1CCOCC1
InChIInChI=1S/C23H24F2N6O2/c1-14-11-16(5-6-19(14)31-7-9-33-10-8-31)28-20-12-18(22(23(26)32)30-29-20)27-13-15-3-2-4-17(24)21(15)25/h2-6,11-12H,7-10,13H2,1H3,(H2,26,32)(H2,27,28,29)
InChIKeyBUYCNMPHGJJPIP-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.35
Rot. Bonds7

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

4-[(2,3-difluorophenyl)methylamino]-6-(3-methyl-4-morpholin-4-ylanilino)pyridazine-3-carboxamide (PubChem CID 118320593) has the molecular formula C23H24F2N6O2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)methylamino]-6-(3-methyl-4-morpholin-4-ylanilino)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[(2,3-difluorophenyl)methylamino]-6-(3-methyl-4-morpholin-4-ylanilino)pyridazine-3-carboxamide
PubChem CID118320593
Molecular FormulaC23H24F2N6O2
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name4-[(2,3-difluorophenyl)methylamino]-6-(3-methyl-4-morpholin-4-ylanilino)pyridazine-3-carboxamide
SMILESCc1cc(Nc2cc(NCc3cccc(F)c3F)c(C(N)=O)nn2)ccc1N1CCOCC1
InChIInChI=1S/C23H24F2N6O2/c1-14-11-16(5-6-19(14)31-7-9-33-10-8-31)28-20-12-18(22(23(26)32)30-29-20)27-13-15-3-2-4-17(24)21(15)25/h2-6,11-12H,7-10,13H2,1H3,(H2,26,32)(H2,27,28,29)
InChIKeyBUYCNMPHGJJPIP-UHFFFAOYSA-N
XLogP3.35
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.35
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-methyl-4-morpholin-4-ylanilino)pyridazine-3-carboxamide?
The IUPAC name of 4-[(2,3-difluorophenyl)methylamino]-6-(3-methyl-4-morpholin-4-ylanilino)pyridazine-3-carboxamide (CID 118320593) is 4-[(2,3-difluorophenyl)methylamino]-6-(3-methyl-4-morpholin-4-ylanilino)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[(2,3-difluorophenyl)methylamino]-6-(3-methyl-4-morpholin-4-ylanilino)pyridazine-3-carboxamide?
The canonical SMILES for 4-[(2,3-difluorophenyl)methylamino]-6-(3-methyl-4-morpholin-4-ylanilino)pyridazine-3-carboxamide is Cc1cc(Nc2cc(NCc3cccc(F)c3F)c(C(N)=O)nn2)ccc1N1CCOCC1.
What is the InChIKey of 4-[(2,3-difluorophenyl)methylamino]-6-(3-methyl-4-morpholin-4-ylanilino)pyridazine-3-carboxamide?
The InChIKey is BUYCNMPHGJJPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O2/c1-14-11-16(5-6-19(14)31-7-9-33-10-8-31)28-20-12-18(22(23(26)32)30-29-20)27-13-15-3-2-4-17(24)21(15)25/h2-6,11-12H,7-10,13H2,1H3,(H2,26,32)(H2,27,28,29).
What are the key properties of 4-[(2,3-difluorophenyl)methylamino]-6-(3-methyl-4-morpholin-4-ylanilino)pyridazine-3-carboxamide?
4-[(2,3-difluorophenyl)methylamino]-6-(3-methyl-4-morpholin-4-ylanilino)pyridazine-3-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 3.35, 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-methyl-4-morpholin-4-ylanilino)pyridazine-3-carboxamide is sourced from PubChem (CID 118320593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).