4-chloro-2-[4-[4-fluoro-N-(2-methylbutyl)anilino]phenyl]-5-(methylamino)pyridazin-3-one

C22H24ClFN4O — CID 168964613

IUPAC4-chloro-2-[4-[4-fluoro-N-(2-methylbutyl)anilino]phenyl]-5-(methylamino)pyridazin-3-one
SMILESCCC(C)CN(c1ccc(F)cc1)c1ccc(-n2ncc(NC)c(Cl)c2=O)cc1
InChIInChI=1S/C22H24ClFN4O/c1-4-15(2)14-27(17-7-5-16(24)6-8-17)18-9-11-19(12-10-18)28-22(29)21(23)20(25-3)13-26-28/h5-13,15,25H,4,14H2,1-3H3
InChIKeyOEUZSFRFAVPCBM-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.25
Rot. Bonds7

About 4-chloro-2-[4-[4-fluoro-N-(2-methylbutyl)anilino]phenyl]-5-(methylamino)pyridazin-3-one

4-chloro-2-[4-[4-fluoro-N-(2-methylbutyl)anilino]phenyl]-5-(methylamino)pyridazin-3-one (PubChem CID 168964613) has the molecular formula C22H24ClFN4O and a molecular weight of 414.91 g/mol. Its IUPAC name is 4-chloro-2-[4-[4-fluoro-N-(2-methylbutyl)anilino]phenyl]-5-(methylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-[4-fluoro-N-(2-methylbutyl)anilino]phenyl]-5-(methylamino)pyridazin-3-one
PubChem CID168964613
Molecular FormulaC22H24ClFN4O
Molecular Weight414.91 g/mol
Exact Mass414.16
IUPAC Name4-chloro-2-[4-[4-fluoro-N-(2-methylbutyl)anilino]phenyl]-5-(methylamino)pyridazin-3-one
SMILESCCC(C)CN(c1ccc(F)cc1)c1ccc(-n2ncc(NC)c(Cl)c2=O)cc1
InChIInChI=1S/C22H24ClFN4O/c1-4-15(2)14-27(17-7-5-16(24)6-8-17)18-9-11-19(12-10-18)28-22(29)21(23)20(25-3)13-26-28/h5-13,15,25H,4,14H2,1-3H3
InChIKeyOEUZSFRFAVPCBM-UHFFFAOYSA-N
XLogP5.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[4-fluoro-N-(2-methylbutyl)anilino]phenyl]-5-(methylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-[4-fluoro-N-(2-methylbutyl)anilino]phenyl]-5-(methylamino)pyridazin-3-one (CID 168964613) is 4-chloro-2-[4-[4-fluoro-N-(2-methylbutyl)anilino]phenyl]-5-(methylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-[4-fluoro-N-(2-methylbutyl)anilino]phenyl]-5-(methylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-[4-fluoro-N-(2-methylbutyl)anilino]phenyl]-5-(methylamino)pyridazin-3-one is CCC(C)CN(c1ccc(F)cc1)c1ccc(-n2ncc(NC)c(Cl)c2=O)cc1.
What is the InChIKey of 4-chloro-2-[4-[4-fluoro-N-(2-methylbutyl)anilino]phenyl]-5-(methylamino)pyridazin-3-one?
The InChIKey is OEUZSFRFAVPCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O/c1-4-15(2)14-27(17-7-5-16(24)6-8-17)18-9-11-19(12-10-18)28-22(29)21(23)20(25-3)13-26-28/h5-13,15,25H,4,14H2,1-3H3.
What are the key properties of 4-chloro-2-[4-[4-fluoro-N-(2-methylbutyl)anilino]phenyl]-5-(methylamino)pyridazin-3-one?
4-chloro-2-[4-[4-fluoro-N-(2-methylbutyl)anilino]phenyl]-5-(methylamino)pyridazin-3-one has a molecular weight of 414.91 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[4-fluoro-N-(2-methylbutyl)anilino]phenyl]-5-(methylamino)pyridazin-3-one is sourced from PubChem (CID 168964613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).