2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C26H20F6N6O6 — CID 146345575

About 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid

2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146345575) has the molecular formula C26H20F6N6O6 and a molecular weight of 626.47 g/mol. Its IUPAC name is 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146345575
• Molecular Formula: C26H20F6N6O6
• Molecular Weight: 626.47 g/mol
• Exact Mass: 626.13
• IUPAC Name: 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cc(C(=O)O)cc(C(F)(F)F)n3)c2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H19F3N6O4.C2HF3O2/c1-13(2)33-12-28-32-21(33)17-7-4-8-19(29-17)31-22(34)14-5-3-6-16(9-14)37-20-11-15(23(35)36)10-18(30-20)24(25,26)27;3-2(4,5)1(6)7/h3-13H,1-2H3,(H,35,36)(H,29,31,34);(H,6,7)
• InChIKey: MHVUJLVIUYSCEY-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 169.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.47
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146345575) is 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cc(C(=O)O)cc(C(F)(F)F)n3)c2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is MHVUJLVIUYSCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O4.C2HF3O2/c1-13(2)33-12-28-32-21(33)17-7-4-8-19(29-17)31-22(34)14-5-3-6-16(9-14)37-20-11-15(23(35)36)10-18(30-20)24(25,26)27;3-2(4,5)1(6)7/h3-13H,1-2H3,(H,35,36)(H,29,31,34);(H,6,7).

What are the key properties of 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 626.47 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146345575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).