1-benzyl-3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one

C26H20Cl2F3N8O2+ — CID 164559899

IUPAC1-benzyl-3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one
SMILES[H]/N=C/C(Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(Cc4ccccc4)c3=O)n(C)c2c1Cl)=C1\[NH2+]C=CN=C1Cl
InChIInChI=1S/C26H19Cl2F3N8O2/c1-38-21-19(27)18(41-17(10-32)20-22(28)34-8-7-33-20)11-35-23(21)37-25(38)36-16-9-15(26(29,30)31)13-39(24(16)40)12-14-5-3-2-4-6-14/h2-11,13,32-33H,12H2,1H3,(H,35,36,37)/p+1/b20-17+,32-10+
InChIKeyRFJONUXMFJKHBQ-ARWMKDONSA-O
MW604.40 g/mol
LogP4.52
Rot. Bonds7

About 1-benzyl-3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one

1-benzyl-3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 164559899) has the molecular formula C26H20Cl2F3N8O2+ and a molecular weight of 604.40 g/mol. Its IUPAC name is 1-benzyl-3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one
PubChem CID164559899
Molecular FormulaC26H20Cl2F3N8O2+
Molecular Weight604.40 g/mol
Exact Mass603.10
IUPAC Name1-benzyl-3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one
SMILES[H]/N=C/C(Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(Cc4ccccc4)c3=O)n(C)c2c1Cl)=C1\[NH2+]C=CN=C1Cl
InChIInChI=1S/C26H19Cl2F3N8O2/c1-38-21-19(27)18(41-17(10-32)20-22(28)34-8-7-33-20)11-35-23(21)37-25(38)36-16-9-15(26(29,30)31)13-39(24(16)40)12-14-5-3-2-4-6-14/h2-11,13,32-33H,12H2,1H3,(H,35,36,37)/p+1/b20-17+,32-10+
InChIKeyRFJONUXMFJKHBQ-ARWMKDONSA-O
XLogP4.52
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.40
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-benzyl-3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one (CID 164559899) is 1-benzyl-3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-benzyl-3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-benzyl-3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one is [H]/N=C/C(Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(Cc4ccccc4)c3=O)n(C)c2c1Cl)=C1\[NH2+]C=CN=C1Cl.
What is the InChIKey of 1-benzyl-3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is RFJONUXMFJKHBQ-ARWMKDONSA-O. The full InChI is InChI=1S/C26H19Cl2F3N8O2/c1-38-21-19(27)18(41-17(10-32)20-22(28)34-8-7-33-20)11-35-23(21)37-25(38)36-16-9-15(26(29,30)31)13-39(24(16)40)12-14-5-3-2-4-6-14/h2-11,13,32-33H,12H2,1H3,(H,35,36,37)/p+1/b20-17+,32-10+.
What are the key properties of 1-benzyl-3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one?
1-benzyl-3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 604.40 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 164559899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).