2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C25H23BrF3N3O4 — CID 42597884

About 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 42597884) has the molecular formula C25H23BrF3N3O4 and a molecular weight of 566.37 g/mol. Its IUPAC name is 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• PubChem CID: 42597884
• Molecular Formula: C25H23BrF3N3O4
• Molecular Weight: 566.37 g/mol
• Exact Mass: 565.08
• IUPAC Name: 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• SMILES: CC(N(C(=O)c1ccc(Br)cn1)c1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)O)C(C)(C)C
• InChI: InChI=1S/C25H23BrF3N3O4/c1-14(24(2,3)4)32(22(33)19-9-7-15(26)13-31-19)20-10-8-16(12-17(20)23(34)35)36-21-18(25(27,28)29)6-5-11-30-21/h5-14H,1-4H3,(H,34,35)
• InChIKey: FRVXZQHTLWUHMA-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.37
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The IUPAC name of 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 42597884) is 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

What is the SMILES notation for 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The canonical SMILES for 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC(N(C(=O)c1ccc(Br)cn1)c1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)O)C(C)(C)C.

What is the InChIKey of 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The InChIKey is FRVXZQHTLWUHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrF3N3O4/c1-14(24(2,3)4)32(22(33)19-9-7-15(26)13-31-19)20-10-8-16(12-17(20)23(34)35)36-21-18(25(27,28)29)6-5-11-30-21/h5-14H,1-4H3,(H,34,35).

What are the key properties of 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 566.37 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-bromopyridine-2-carbonyl)-(3,3-dimethylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 42597884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).