2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide

C22H12F6N4O4 — CID 169249345

About 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide

2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide (PubChem CID 169249345) has the molecular formula C22H12F6N4O4 and a molecular weight of 510.35 g/mol. Its IUPAC name is 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide
• PubChem CID: 169249345
• Molecular Formula: C22H12F6N4O4
• Molecular Weight: 510.35 g/mol
• Exact Mass: 510.08
• IUPAC Name: 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide
• 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/C22H12F6N4O4/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/h2-7H,1H3,(H2,29,34)(H,31,33)
• InChIKey: YHSWHKSSWIVRBW-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 120.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.35
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide?

The IUPAC name of 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide (CID 169249345) is 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide.

What is the SMILES notation for 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide?

The canonical SMILES for 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide 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 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide?

The InChIKey is YHSWHKSSWIVRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6N4O4/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/h2-7H,1H3,(H2,29,34)(H,31,33).

What are the key properties of 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide?

2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide has a molecular weight of 510.35 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide is sourced from PubChem (CID 169249345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).