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

C24H19F3N6O4 — CID 135347937

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-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid (PubChem CID 135347937) has the molecular formula C24H19F3N6O4 and a molecular weight of 512.45 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.

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
• PubChem CID: 135347937
• Molecular Formula: C24H19F3N6O4
• Molecular Weight: 512.45 g/mol
• Exact Mass: 512.14
• 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
• SMILES: CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cc(C(=O)O)cc(C(F)(F)F)n3)c2)n1
• InChI: InChI=1S/C24H19F3N6O4/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/h3-13H,1-2H3,(H,35,36)(H,29,31,34)
• InChIKey: MILNMAVEIBINOA-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 132.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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?

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 (CID 135347937) is 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic 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?

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 is CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cc(C(=O)O)cc(C(F)(F)F)n3)c2)n1.

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?

The InChIKey is MILNMAVEIBINOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O4/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/h3-13H,1-2H3,(H,35,36)(H,29,31,34).

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-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylic acid has a molecular weight of 512.45 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 135347937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).