4-[[6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide

C24H18F7N3O6 — CID 137406748

About 4-[[6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide

4-[[6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide (PubChem CID 137406748) has the molecular formula C24H18F7N3O6 and a molecular weight of 580.43 g/mol. Its IUPAC name is 4-[[6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide
• PubChem CID: 137406748
• Molecular Formula: C24H18F7N3O6
• Molecular Weight: 580.43 g/mol
• Exact Mass: 580.13
• IUPAC Name: 4-[[6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide
• SMILES: [2H]C([2H])([2H])Oc1c(Oc2ccc(C(F)(F)F)c(OC)c2C(=O)Nc2cc(C(N)=O)ncc2C)ccc(OC(F)(F)F)c1F
• InChI: InChI=1S/C24H18F7N3O6/c1-10-9-33-13(21(32)35)8-12(10)34-22(36)17-14(5-4-11(19(17)37-2)23(26,27)28)39-16-7-6-15(40-24(29,30)31)18(25)20(16)38-3/h4-9H,1-3H3,(H2,32,35)(H,33,34,36)/i3D3
• InChIKey: ACYLXTWSFHXMIE-HPRDVNIFSA-N
• XLogP: 5.61
• TPSA: 122.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.43
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide?

The IUPAC name of 4-[[6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide (CID 137406748) is 4-[[6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[[6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[[6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide is [2H]C([2H])([2H])Oc1c(Oc2ccc(C(F)(F)F)c(OC)c2C(=O)Nc2cc(C(N)=O)ncc2C)ccc(OC(F)(F)F)c1F.

What is the InChIKey of 4-[[6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide?

The InChIKey is ACYLXTWSFHXMIE-HPRDVNIFSA-N. The full InChI is InChI=1S/C24H18F7N3O6/c1-10-9-33-13(21(32)35)8-12(10)34-22(36)17-14(5-4-11(19(17)37-2)23(26,27)28)39-16-7-6-15(40-24(29,30)31)18(25)20(16)38-3/h4-9H,1-3H3,(H2,32,35)(H,33,34,36)/i3D3.

What are the key properties of 4-[[6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide?

4-[[6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide has a molecular weight of 580.43 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide is sourced from PubChem (CID 137406748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).