4-[[3-methyl-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide

C₂₃H₁₇F₆N₃O₅ — CID 154645427

About 4-[[3-methyl-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide

4-[[3-methyl-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide (PubChem CID 154645427) has the molecular formula C₂₃H₁₇F₆N₃O₅ and a molecular weight of 532.41 g/mol. Its IUPAC name is 4-[[3-methyl-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-methyl-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
• PubChem CID: 154645427
• Molecular Formula: C₂₃H₁₇F₆N₃O₅
• Molecular Weight: 532.41 g/mol
• Exact Mass: 532.13
• IUPAC Name: 4-[[3-methyl-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
• SMILES: [2H]C([2H])([2H])Oc1cc(OC(F)(F)F)ccc1Oc1c(C)cc(C(F)(F)F)cc1C(=O)Nc1ccnc(C(N)=O)c1
• InChI: InChI=1S/C23H17F6N3O5/c1-11-7-12(22(24,25)26)8-15(21(34)32-13-5-6-31-16(9-13)20(30)33)19(11)36-17-4-3-14(10-18(17)35-2)37-23(27,28)29/h3-10H,1-2H3,(H2,30,33)(H,31,32,34)/i2D3
• InChIKey: NLKNPTMGPNILHR-BMSJAHLVSA-N
• XLogP: 5.46
• TPSA: 112.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.41
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?

The IUPAC name of 4-[[3-methyl-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide (CID 154645427) is 4-[[3-methyl-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[3-methyl-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?

The canonical SMILES for 4-[[3-methyl-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide is [2H]C([2H])([2H])Oc1cc(OC(F)(F)F)ccc1Oc1c(C)cc(C(F)(F)F)cc1C(=O)Nc1ccnc(C(N)=O)c1.

What is the InChIKey of 4-[[3-methyl-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?

The InChIKey is NLKNPTMGPNILHR-BMSJAHLVSA-N. The full InChI is InChI=1S/C23H17F6N3O5/c1-11-7-12(22(24,25)26)8-15(21(34)32-13-5-6-31-16(9-13)20(30)33)19(11)36-17-4-3-14(10-18(17)35-2)37-23(27,28)29/h3-10H,1-2H3,(H2,30,33)(H,31,32,34)/i2D3.

What are the key properties of 4-[[3-methyl-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?

4-[[3-methyl-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide has a molecular weight of 532.41 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-methyl-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 154645427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154645427 — identifiers, structure, computed properties (public domain)

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