[2-[[4-fluoro-6-(2-methylbenzimidazol-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-methoxy-oxoazanium

C21H16F4N5O2+ — CID 123751128

About [2-[[4-fluoro-6-(2-methylbenzimidazol-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-methoxy-oxoazanium

[2-[[4-fluoro-6-(2-methylbenzimidazol-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-methoxy-oxoazanium (PubChem CID 123751128) has the molecular formula C21H16F4N5O2+ and a molecular weight of 446.38 g/mol. Its IUPAC name is [2-[[4-fluoro-6-(2-methylbenzimidazol-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-methoxy-oxoazanium.

Molecular Properties

• Compound Name: [2-[[4-fluoro-6-(2-methylbenzimidazol-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-methoxy-oxoazanium
• PubChem CID: 123751128
• Molecular Formula: C21H16F4N5O2+
• Molecular Weight: 446.38 g/mol
• Exact Mass: 446.12
• IUPAC Name: [2-[[4-fluoro-6-(2-methylbenzimidazol-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-methoxy-oxoazanium
• SMILES: CO[N+](=O)c1cc(C(F)(F)F)ccc1Nc1cc(F)cc(-n2c(C)nc3ccccc32)n1
• InChI: InChI=1S/C21H16F4N5O2/c1-12-26-15-5-3-4-6-17(15)29(12)20-11-14(22)10-19(28-20)27-16-8-7-13(21(23,24)25)9-18(16)30(31)32-2/h3-11H,1-2H3,(H,27,28)/q+1
• InChIKey: XJWHGATZGRCXNE-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.38
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-fluoro-6-(2-methylbenzimidazol-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-methoxy-oxoazanium?

The IUPAC name of [2-[[4-fluoro-6-(2-methylbenzimidazol-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-methoxy-oxoazanium (CID 123751128) is [2-[[4-fluoro-6-(2-methylbenzimidazol-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-methoxy-oxoazanium.

What is the SMILES notation for [2-[[4-fluoro-6-(2-methylbenzimidazol-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-methoxy-oxoazanium?

The canonical SMILES for [2-[[4-fluoro-6-(2-methylbenzimidazol-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-methoxy-oxoazanium is CO[N+](=O)c1cc(C(F)(F)F)ccc1Nc1cc(F)cc(-n2c(C)nc3ccccc32)n1.

What is the InChIKey of [2-[[4-fluoro-6-(2-methylbenzimidazol-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-methoxy-oxoazanium?

The InChIKey is XJWHGATZGRCXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N5O2/c1-12-26-15-5-3-4-6-17(15)29(12)20-11-14(22)10-19(28-20)27-16-8-7-13(21(23,24)25)9-18(16)30(31)32-2/h3-11H,1-2H3,(H,27,28)/q+1.

What are the key properties of [2-[[4-fluoro-6-(2-methylbenzimidazol-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-methoxy-oxoazanium?

[2-[[4-fluoro-6-(2-methylbenzimidazol-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-methoxy-oxoazanium has a molecular weight of 446.38 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-fluoro-6-(2-methylbenzimidazol-1-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 123751128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).