6-[(1E)-2-imino-1-(1H-pyridin-1-ium-2-ylidene)ethoxy]-1-methyl-2-[[2-oxo-1-pyridin-3-yl-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridine-7-carbonitrile

C26H19F3N9O2+ — CID 164558619

About 6-[(1E)-2-imino-1-(1H-pyridin-1-ium-2-ylidene)ethoxy]-1-methyl-2-[[2-oxo-1-pyridin-3-yl-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridine-7-carbonitrile

6-[(1E)-2-imino-1-(1H-pyridin-1-ium-2-ylidene)ethoxy]-1-methyl-2-[[2-oxo-1-pyridin-3-yl-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridine-7-carbonitrile (PubChem CID 164558619) has the molecular formula C26H19F3N9O2+ and a molecular weight of 546.49 g/mol. Its IUPAC name is 6-[(1E)-2-imino-1-(1H-pyridin-1-ium-2-ylidene)ethoxy]-1-methyl-2-[[2-oxo-1-pyridin-3-yl-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[(1E)-2-imino-1-(1H-pyridin-1-ium-2-ylidene)ethoxy]-1-methyl-2-[[2-oxo-1-pyridin-3-yl-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridine-7-carbonitrile
• PubChem CID: 164558619
• Molecular Formula: C26H19F3N9O2+
• Molecular Weight: 546.49 g/mol
• Exact Mass: 546.16
• IUPAC Name: 6-[(1E)-2-imino-1-(1H-pyridin-1-ium-2-ylidene)ethoxy]-1-methyl-2-[[2-oxo-1-pyridin-3-yl-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridine-7-carbonitrile
• SMILES: [H]/N=C/C(Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(-c4cccnc4)c3=O)n(C)c2c1C#N)=C1/C=CC=C[NH2+]1
• InChI: InChI=1S/C26H18F3N9O2/c1-37-22-17(10-30)21(40-20(11-31)18-6-2-3-8-33-18)13-34-23(22)36-25(37)35-19-9-15(26(27,28)29)14-38(24(19)39)16-5-4-7-32-12-16/h2-9,11-14,31,33H,1H3,(H,34,35,36)/p+1/b20-18+,31-11+
• InChIKey: BMECWGFKGQYGTO-BIVRCILVSA-O
• XLogP: 3.04
• TPSA: 151.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(1E)-2-imino-1-(1H-pyridin-1-ium-2-ylidene)ethoxy]-1-methyl-2-[[2-oxo-1-pyridin-3-yl-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridine-7-carbonitrile?

The IUPAC name of 6-[(1E)-2-imino-1-(1H-pyridin-1-ium-2-ylidene)ethoxy]-1-methyl-2-[[2-oxo-1-pyridin-3-yl-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridine-7-carbonitrile (CID 164558619) is 6-[(1E)-2-imino-1-(1H-pyridin-1-ium-2-ylidene)ethoxy]-1-methyl-2-[[2-oxo-1-pyridin-3-yl-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridine-7-carbonitrile.

What is the SMILES notation for 6-[(1E)-2-imino-1-(1H-pyridin-1-ium-2-ylidene)ethoxy]-1-methyl-2-[[2-oxo-1-pyridin-3-yl-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridine-7-carbonitrile?

The canonical SMILES for 6-[(1E)-2-imino-1-(1H-pyridin-1-ium-2-ylidene)ethoxy]-1-methyl-2-[[2-oxo-1-pyridin-3-yl-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridine-7-carbonitrile is [H]/N=C/C(Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(-c4cccnc4)c3=O)n(C)c2c1C#N)=C1/C=CC=C[NH2+]1.

What is the InChIKey of 6-[(1E)-2-imino-1-(1H-pyridin-1-ium-2-ylidene)ethoxy]-1-methyl-2-[[2-oxo-1-pyridin-3-yl-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridine-7-carbonitrile?

The InChIKey is BMECWGFKGQYGTO-BIVRCILVSA-O. The full InChI is InChI=1S/C26H18F3N9O2/c1-37-22-17(10-30)21(40-20(11-31)18-6-2-3-8-33-18)13-34-23(22)36-25(37)35-19-9-15(26(27,28)29)14-38(24(19)39)16-5-4-7-32-12-16/h2-9,11-14,31,33H,1H3,(H,34,35,36)/p+1/b20-18+,31-11+.

What are the key properties of 6-[(1E)-2-imino-1-(1H-pyridin-1-ium-2-ylidene)ethoxy]-1-methyl-2-[[2-oxo-1-pyridin-3-yl-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridine-7-carbonitrile?

6-[(1E)-2-imino-1-(1H-pyridin-1-ium-2-ylidene)ethoxy]-1-methyl-2-[[2-oxo-1-pyridin-3-yl-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridine-7-carbonitrile has a molecular weight of 546.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1E)-2-imino-1-(1H-pyridin-1-ium-2-ylidene)ethoxy]-1-methyl-2-[[2-oxo-1-pyridin-3-yl-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridine-7-carbonitrile is sourced from PubChem (CID 164558619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).