2,6-difluoro-4-[2-(2-methoxyethoxy)ethoxy]-N-[2-[3-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxyanilino]-2-oxoethyl]benzamide

C42H40F2N6O7 — CID 134427047

About 2,6-difluoro-4-[2-(2-methoxyethoxy)ethoxy]-N-[2-[3-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxyanilino]-2-oxoethyl]benzamide

2,6-difluoro-4-[2-(2-methoxyethoxy)ethoxy]-N-[2-[3-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxyanilino]-2-oxoethyl]benzamide (PubChem CID 134427047) has the molecular formula C42H40F2N6O7 and a molecular weight of 778.81 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-(2-methoxyethoxy)ethoxy]-N-[2-[3-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxyanilino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-4-[2-(2-methoxyethoxy)ethoxy]-N-[2-[3-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxyanilino]-2-oxoethyl]benzamide
• PubChem CID: 134427047
• Molecular Formula: C42H40F2N6O7
• Molecular Weight: 778.81 g/mol
• Exact Mass: 778.29
• IUPAC Name: 2,6-difluoro-4-[2-(2-methoxyethoxy)ethoxy]-N-[2-[3-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxyanilino]-2-oxoethyl]benzamide
• SMILES: COCCOCCOc1cc(F)c(C(=O)NCC(=O)Nc2cccc(Oc3ccc(NC(=O)Nc4cc(C)nn4-c4ccc(C)cc4)c4ccccc34)c2)c(F)c1
• InChI: InChI=1S/C42H40F2N6O7/c1-26-11-13-29(14-12-26)50-38(21-27(2)49-50)48-42(53)47-36-15-16-37(33-10-5-4-9-32(33)36)57-30-8-6-7-28(22-30)46-39(51)25-45-41(52)40-34(43)23-31(24-35(40)44)56-20-19-55-18-17-54-3/h4-16,21-24H,17-20,25H2,1-3H3,(H,45,52)(H,46,51)(H2,47,48,53)
• InChIKey: WVNJXKCICNANOZ-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 154.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.81
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-(2-methoxyethoxy)ethoxy]-N-[2-[3-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxyanilino]-2-oxoethyl]benzamide?

The IUPAC name of 2,6-difluoro-4-[2-(2-methoxyethoxy)ethoxy]-N-[2-[3-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxyanilino]-2-oxoethyl]benzamide (CID 134427047) is 2,6-difluoro-4-[2-(2-methoxyethoxy)ethoxy]-N-[2-[3-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxyanilino]-2-oxoethyl]benzamide.

What is the SMILES notation for 2,6-difluoro-4-[2-(2-methoxyethoxy)ethoxy]-N-[2-[3-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxyanilino]-2-oxoethyl]benzamide?

The canonical SMILES for 2,6-difluoro-4-[2-(2-methoxyethoxy)ethoxy]-N-[2-[3-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxyanilino]-2-oxoethyl]benzamide is COCCOCCOc1cc(F)c(C(=O)NCC(=O)Nc2cccc(Oc3ccc(NC(=O)Nc4cc(C)nn4-c4ccc(C)cc4)c4ccccc34)c2)c(F)c1.

What is the InChIKey of 2,6-difluoro-4-[2-(2-methoxyethoxy)ethoxy]-N-[2-[3-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxyanilino]-2-oxoethyl]benzamide?

The InChIKey is WVNJXKCICNANOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F2N6O7/c1-26-11-13-29(14-12-26)50-38(21-27(2)49-50)48-42(53)47-36-15-16-37(33-10-5-4-9-32(33)36)57-30-8-6-7-28(22-30)46-39(51)25-45-41(52)40-34(43)23-31(24-35(40)44)56-20-19-55-18-17-54-3/h4-16,21-24H,17-20,25H2,1-3H3,(H,45,52)(H,46,51)(H2,47,48,53).

What are the key properties of 2,6-difluoro-4-[2-(2-methoxyethoxy)ethoxy]-N-[2-[3-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxyanilino]-2-oxoethyl]benzamide?

2,6-difluoro-4-[2-(2-methoxyethoxy)ethoxy]-N-[2-[3-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxyanilino]-2-oxoethyl]benzamide has a molecular weight of 778.81 g/mol, XLogP of 7.77, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-4-[2-(2-methoxyethoxy)ethoxy]-N-[2-[3-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxyanilino]-2-oxoethyl]benzamide is sourced from PubChem (CID 134427047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).