5-[amino(hydroxy)methyl]-2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-d]pyridazin-4-one

C22H14F6N4O4 — CID 170369490

About 5-[amino(hydroxy)methyl]-2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-d]pyridazin-4-one

5-[amino(hydroxy)methyl]-2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-d]pyridazin-4-one (PubChem CID 170369490) has the molecular formula C22H14F6N4O4 and a molecular weight of 512.37 g/mol. Its IUPAC name is 5-[amino(hydroxy)methyl]-2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 5-[amino(hydroxy)methyl]-2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-d]pyridazin-4-one
• PubChem CID: 170369490
• Molecular Formula: C22H14F6N4O4
• Molecular Weight: 512.37 g/mol
• Exact Mass: 512.09
• IUPAC Name: 5-[amino(hydroxy)methyl]-2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-d]pyridazin-4-one
• SMILES: COc1c(Oc2cc(C(F)(F)F)c(F)cc2-c2cc(=O)c3c(C(N)O)nncc3[nH]2)ccc(F)c1F
• InChI: InChI=1S/C22H14F6N4O4/c1-35-20-15(3-2-10(23)18(20)25)36-16-5-9(22(26,27)28)11(24)4-8(16)12-6-14(33)17-13(31-12)7-30-32-19(17)21(29)34/h2-7,21,34H,29H2,1H3,(H,31,33)
• InChIKey: HVJCYYDPTCYXPQ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 123.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.37
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[amino(hydroxy)methyl]-2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-d]pyridazin-4-one?

The IUPAC name of 5-[amino(hydroxy)methyl]-2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-d]pyridazin-4-one (CID 170369490) is 5-[amino(hydroxy)methyl]-2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-d]pyridazin-4-one.

What is the SMILES notation for 5-[amino(hydroxy)methyl]-2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-d]pyridazin-4-one?

The canonical SMILES for 5-[amino(hydroxy)methyl]-2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-d]pyridazin-4-one is COc1c(Oc2cc(C(F)(F)F)c(F)cc2-c2cc(=O)c3c(C(N)O)nncc3[nH]2)ccc(F)c1F.

What is the InChIKey of 5-[amino(hydroxy)methyl]-2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-d]pyridazin-4-one?

The InChIKey is HVJCYYDPTCYXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N4O4/c1-35-20-15(3-2-10(23)18(20)25)36-16-5-9(22(26,27)28)11(24)4-8(16)12-6-14(33)17-13(31-12)7-30-32-19(17)21(29)34/h2-7,21,34H,29H2,1H3,(H,31,33).

What are the key properties of 5-[amino(hydroxy)methyl]-2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-d]pyridazin-4-one?

5-[amino(hydroxy)methyl]-2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-d]pyridazin-4-one has a molecular weight of 512.37 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[amino(hydroxy)methyl]-2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-d]pyridazin-4-one is sourced from PubChem (CID 170369490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).