8-(2,4-difluorophenyl)-3-[(2,4-difluorophenyl)methyl]-1-methylpyrido[2,3-d]pyridazin-2-one

C21H13F4N3O — CID 46930633

IUPAC8-(2,4-difluorophenyl)-3-[(2,4-difluorophenyl)methyl]-1-methylpyrido[2,3-d]pyridazin-2-one
SMILESCn1c(=O)c(Cc2ccc(F)cc2F)cc2cnnc(-c3ccc(F)cc3F)c21
InChIInChI=1S/C21H13F4N3O/c1-28-20-13(10-26-27-19(20)16-5-4-15(23)9-18(16)25)7-12(21(28)29)6-11-2-3-14(22)8-17(11)24/h2-5,7-10H,6H2,1H3
InChIKeyJBICTACFWPDHRU-UHFFFAOYSA-N
MW399.35 g/mol
LogP4.14
Rot. Bonds3

About 8-(2,4-difluorophenyl)-3-[(2,4-difluorophenyl)methyl]-1-methylpyrido[2,3-d]pyridazin-2-one

8-(2,4-difluorophenyl)-3-[(2,4-difluorophenyl)methyl]-1-methylpyrido[2,3-d]pyridazin-2-one (PubChem CID 46930633) has the molecular formula C21H13F4N3O and a molecular weight of 399.35 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-3-[(2,4-difluorophenyl)methyl]-1-methylpyrido[2,3-d]pyridazin-2-one.

Molecular Properties

Compound Name8-(2,4-difluorophenyl)-3-[(2,4-difluorophenyl)methyl]-1-methylpyrido[2,3-d]pyridazin-2-one
PubChem CID46930633
Molecular FormulaC21H13F4N3O
Molecular Weight399.35 g/mol
Exact Mass399.10
IUPAC Name8-(2,4-difluorophenyl)-3-[(2,4-difluorophenyl)methyl]-1-methylpyrido[2,3-d]pyridazin-2-one
SMILESCn1c(=O)c(Cc2ccc(F)cc2F)cc2cnnc(-c3ccc(F)cc3F)c21
InChIInChI=1S/C21H13F4N3O/c1-28-20-13(10-26-27-19(20)16-5-4-15(23)9-18(16)25)7-12(21(28)29)6-11-2-3-14(22)8-17(11)24/h2-5,7-10H,6H2,1H3
InChIKeyJBICTACFWPDHRU-UHFFFAOYSA-N
XLogP4.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-3-[(2,4-difluorophenyl)methyl]-1-methylpyrido[2,3-d]pyridazin-2-one?
The IUPAC name of 8-(2,4-difluorophenyl)-3-[(2,4-difluorophenyl)methyl]-1-methylpyrido[2,3-d]pyridazin-2-one (CID 46930633) is 8-(2,4-difluorophenyl)-3-[(2,4-difluorophenyl)methyl]-1-methylpyrido[2,3-d]pyridazin-2-one.
What is the SMILES notation for 8-(2,4-difluorophenyl)-3-[(2,4-difluorophenyl)methyl]-1-methylpyrido[2,3-d]pyridazin-2-one?
The canonical SMILES for 8-(2,4-difluorophenyl)-3-[(2,4-difluorophenyl)methyl]-1-methylpyrido[2,3-d]pyridazin-2-one is Cn1c(=O)c(Cc2ccc(F)cc2F)cc2cnnc(-c3ccc(F)cc3F)c21.
What is the InChIKey of 8-(2,4-difluorophenyl)-3-[(2,4-difluorophenyl)methyl]-1-methylpyrido[2,3-d]pyridazin-2-one?
The InChIKey is JBICTACFWPDHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3O/c1-28-20-13(10-26-27-19(20)16-5-4-15(23)9-18(16)25)7-12(21(28)29)6-11-2-3-14(22)8-17(11)24/h2-5,7-10H,6H2,1H3.
What are the key properties of 8-(2,4-difluorophenyl)-3-[(2,4-difluorophenyl)methyl]-1-methylpyrido[2,3-d]pyridazin-2-one?
8-(2,4-difluorophenyl)-3-[(2,4-difluorophenyl)methyl]-1-methylpyrido[2,3-d]pyridazin-2-one has a molecular weight of 399.35 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-difluorophenyl)-3-[(2,4-difluorophenyl)methyl]-1-methylpyrido[2,3-d]pyridazin-2-one is sourced from PubChem (CID 46930633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).