2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C22H16ClF4N3O4 — CID 42599569

About 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 42599569) has the molecular formula C22H16ClF4N3O4 and a molecular weight of 497.83 g/mol. Its IUPAC name is 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• PubChem CID: 42599569
• Molecular Formula: C22H16ClF4N3O4
• Molecular Weight: 497.83 g/mol
• Exact Mass: 497.08
• IUPAC Name: 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• SMILES: CC(C)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncccc2C(F)(F)F)cc1C(=O)O
• InChI: InChI=1S/C22H16ClF4N3O4/c1-11(2)30(20(31)16-6-5-12(23)10-29-16)17-9-15(24)18(8-13(17)21(32)33)34-19-14(22(25,26)27)4-3-7-28-19/h3-11H,1-2H3,(H,32,33)
• InChIKey: FCACLUGUYONVOZ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.83
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 42599569) is 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

What is the SMILES notation for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The canonical SMILES for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC(C)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncccc2C(F)(F)F)cc1C(=O)O.

What is the InChIKey of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The InChIKey is FCACLUGUYONVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4N3O4/c1-11(2)30(20(31)16-6-5-12(23)10-29-16)17-9-15(24)18(8-13(17)21(32)33)34-19-14(22(25,26)27)4-3-7-28-19/h3-11H,1-2H3,(H,32,33).

What are the key properties of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 497.83 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 42599569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).