5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-nitro-2-pyridinyl]pyridine-3-carbonitrile

C21H14F3N5O3 — CID 176830833

About 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-nitro-2-pyridinyl]pyridine-3-carbonitrile

5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-nitro-2-pyridinyl]pyridine-3-carbonitrile (PubChem CID 176830833) has the molecular formula C21H14F3N5O3 and a molecular weight of 441.37 g/mol. Its IUPAC name is 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-nitro-2-pyridinyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-nitro-2-pyridinyl]pyridine-3-carbonitrile
• PubChem CID: 176830833
• Molecular Formula: C21H14F3N5O3
• Molecular Weight: 441.37 g/mol
• Exact Mass: 441.10
• IUPAC Name: 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-nitro-2-pyridinyl]pyridine-3-carbonitrile
• SMILES: Cc1cc(C(F)(F)F)nc(C2CC2)c1Oc1nc(-c2cncc(C#N)c2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H14F3N5O3/c1-11-6-17(21(22,23)24)28-18(13-2-3-13)19(11)32-20-16(29(30)31)5-4-15(27-20)14-7-12(8-25)9-26-10-14/h4-7,9-10,13H,2-3H2,1H3
• InChIKey: FOFNUWCLJSNSAG-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 114.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.37
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-nitro-2-pyridinyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-nitro-2-pyridinyl]pyridine-3-carbonitrile (CID 176830833) is 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-nitro-2-pyridinyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-nitro-2-pyridinyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-nitro-2-pyridinyl]pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)nc(C2CC2)c1Oc1nc(-c2cncc(C#N)c2)ccc1[N+](=O)[O-].

What is the InChIKey of 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-nitro-2-pyridinyl]pyridine-3-carbonitrile?

The InChIKey is FOFNUWCLJSNSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O3/c1-11-6-17(21(22,23)24)28-18(13-2-3-13)19(11)32-20-16(29(30)31)5-4-15(27-20)14-7-12(8-25)9-26-10-14/h4-7,9-10,13H,2-3H2,1H3.

What are the key properties of 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-nitro-2-pyridinyl]pyridine-3-carbonitrile?

5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-nitro-2-pyridinyl]pyridine-3-carbonitrile has a molecular weight of 441.37 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[2-cyclopropyl-4-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]-5-nitro-2-pyridinyl]pyridine-3-carbonitrile is sourced from PubChem (CID 176830833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).