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]-1-methyl-5-(trifluoromethyl)pyridin-2-one

C20H16Cl2F3N8O2+ — CID 164559940

IUPAC3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one
SMILES[H]/N=C/C(Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(C)c3=O)n(C)c2c1Cl)=C1\[NH2+]C=CN=C1Cl
InChIInChI=1S/C20H15Cl2F3N8O2/c1-32-8-9(20(23,24)25)5-10(18(32)34)30-19-31-17-15(33(19)2)13(21)12(7-29-17)35-11(6-26)14-16(22)28-4-3-27-14/h3-8,26-27H,1-2H3,(H,29,30,31)/p+1/b14-11+,26-6+
InChIKeyKSVMXJCQFLDMPN-GFBCIAEKSA-O
MW528.30 g/mol
LogP3.01
Rot. Bonds5

About 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]-1-methyl-5-(trifluoromethyl)pyridin-2-one

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]-1-methyl-5-(trifluoromethyl)pyridin-2-one (PubChem CID 164559940) has the molecular formula C20H16Cl2F3N8O2+ and a molecular weight of 528.30 g/mol. Its IUPAC name is 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]-1-methyl-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one
PubChem CID164559940
Molecular FormulaC20H16Cl2F3N8O2+
Molecular Weight528.30 g/mol
Exact Mass527.07
IUPAC Name3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one
SMILES[H]/N=C/C(Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(C)c3=O)n(C)c2c1Cl)=C1\[NH2+]C=CN=C1Cl
InChIInChI=1S/C20H15Cl2F3N8O2/c1-32-8-9(20(23,24)25)5-10(18(32)34)30-19-31-17-15(33(19)2)13(21)12(7-29-17)35-11(6-26)14-16(22)28-4-3-27-14/h3-8,26-27H,1-2H3,(H,29,30,31)/p+1/b14-11+,26-6+
InChIKeyKSVMXJCQFLDMPN-GFBCIAEKSA-O
XLogP3.01
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.30
LogP ≤ 53.01
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'}

Analyze 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]-1-methyl-5-(trifluoromethyl)pyridin-2-one with MolForge

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Related Compounds

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
3-[[7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one
CID 164559280
N-[(6E)-6-[1-[7-chloro-1-methyl-2-[[2-oxo-1-pyridin-3-yl-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-iminoethylidene]-1H-pyrazin-1-ium-3-yl]-N-methylcyclopropanecarboxamide
CID 164558603
3-[[7-chloro-6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one
CID 164559592
N-[4-[7-chloro-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-2-hydroxyacetamide
CID 168774439
3-[[7-chloro-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyridin-2-one
CID 164560200
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
7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine
CID 164559691
3-[[6-[(E)-2-amino-1-(3-chloropyrazin-2-yl)ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-cyclopropyl-5-(trifluoromethyl)pyridin-2-one
CID 164558907
N-[4-[7-chloro-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-2-(2-methoxyethylamino)acetamide
CID 168774302
2-(dimethylamino)ethyl N-[4-[7-chloro-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]carbamate
CID 168774520
7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methyl-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine
CID 164560243

Frequently Asked Questions

What is the IUPAC name of 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]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 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]-1-methyl-5-(trifluoromethyl)pyridin-2-one (CID 164559940) is 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]-1-methyl-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 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]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 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]-1-methyl-5-(trifluoromethyl)pyridin-2-one is [H]/N=C/C(Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(C)c3=O)n(C)c2c1Cl)=C1\[NH2+]C=CN=C1Cl.
What is the InChIKey of 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]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is KSVMXJCQFLDMPN-GFBCIAEKSA-O. The full InChI is InChI=1S/C20H15Cl2F3N8O2/c1-32-8-9(20(23,24)25)5-10(18(32)34)30-19-31-17-15(33(19)2)13(21)12(7-29-17)35-11(6-26)14-16(22)28-4-3-27-14/h3-8,26-27H,1-2H3,(H,29,30,31)/p+1/b14-11+,26-6+.
What are the key properties of 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]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
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]-1-methyl-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 528.30 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-methyl-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 164559940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).