4-[[2-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide

C22H14BrF6N3O5 — CID 154645325

About 4-[[2-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide

4-[[2-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide (PubChem CID 154645325) has the molecular formula C22H14BrF6N3O5 and a molecular weight of 594.26 g/mol. Its IUPAC name is 4-[[2-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
• PubChem CID: 154645325
• Molecular Formula: C22H14BrF6N3O5
• Molecular Weight: 594.26 g/mol
• Exact Mass: 593.00
• IUPAC Name: 4-[[2-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
• SMILES: COc1cc(OC(F)(F)F)ccc1Oc1ccc(C(F)(F)F)c(Br)c1C(=O)Nc1ccnc(C(N)=O)c1
• InChI: InChI=1S/C22H14BrF6N3O5/c1-35-16-9-11(37-22(27,28)29)2-4-14(16)36-15-5-3-12(21(24,25)26)18(23)17(15)20(34)32-10-6-7-31-13(8-10)19(30)33/h2-9H,1H3,(H2,30,33)(H,31,32,34)
• InChIKey: JHJCGKNBSQFFOU-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 112.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.26
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?

The IUPAC name of 4-[[2-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide (CID 154645325) is 4-[[2-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[2-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?

The canonical SMILES for 4-[[2-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide is COc1cc(OC(F)(F)F)ccc1Oc1ccc(C(F)(F)F)c(Br)c1C(=O)Nc1ccnc(C(N)=O)c1.

What is the InChIKey of 4-[[2-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?

The InChIKey is JHJCGKNBSQFFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrF6N3O5/c1-35-16-9-11(37-22(27,28)29)2-4-14(16)36-15-5-3-12(21(24,25)26)18(23)17(15)20(34)32-10-6-7-31-13(8-10)19(30)33/h2-9H,1H3,(H2,30,33)(H,31,32,34).

What are the key properties of 4-[[2-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide?

4-[[2-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide has a molecular weight of 594.26 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 154645325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).