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

C29H25ClF3N10O3+ — CID 164558603

IUPACN-[(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
SMILES[H]/N=C/C(Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(-c4cccnc4)c3=O)n(C)c2c1Cl)=C1/C=NC(N(C)C(=O)C2CC2)=C[NH2+]1
InChIInChI=1S/C29H24ClF3N10O3/c1-41(26(44)15-5-6-15)22-13-36-19(11-37-22)20(9-34)46-21-12-38-25-24(23(21)30)42(2)28(40-25)39-18-8-16(29(31,32)33)14-43(27(18)45)17-4-3-7-35-10-17/h3-4,7-15,34,36H,5-6H2,1-2H3,(H,38,39,40)/p+1/b20-19+,34-9+
InChIKeyLVDWOZVAZWALLI-JOIWQCIASA-O
MW654.03 g/mol
LogP3.49
Rot. Bonds8

About 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

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 (PubChem CID 164558603) has the molecular formula C29H25ClF3N10O3+ and a molecular weight of 654.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID164558603
Molecular FormulaC29H25ClF3N10O3+
Molecular Weight654.03 g/mol
Exact Mass653.17
IUPAC NameN-[(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
SMILES[H]/N=C/C(Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(-c4cccnc4)c3=O)n(C)c2c1Cl)=C1/C=NC(N(C)C(=O)C2CC2)=C[NH2+]1
InChIInChI=1S/C29H24ClF3N10O3/c1-41(26(44)15-5-6-15)22-13-36-19(11-37-22)20(9-34)46-21-12-38-25-24(23(21)30)42(2)28(40-25)39-18-8-16(29(31,32)33)14-43(27(18)45)17-4-3-7-35-10-17/h3-4,7-15,34,36H,5-6H2,1-2H3,(H,38,39,40)/p+1/b20-19+,34-9+
InChIKeyLVDWOZVAZWALLI-JOIWQCIASA-O
XLogP3.49
TPSA159.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.03
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
3-[[7-chloro-6-(4-chloropyrazolo[1,5-a]pyrazin-3-yl)oxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-pyridin-3-yl-5-(trifluoromethyl)pyridin-2-one
CID 164558772
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-[[6-[(E)-2-amino-1-pyrazin-2-ylethenoxy]-1,7-dimethylimidazo[4,5-b]pyridin-2-yl]amino]-1-pyridin-3-yl-5-(trifluoromethyl)pyridin-2-one
CID 164559978
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-cyclopropyl-1-methylpyridin-2-one
CID 164560338
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
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-[5-[2-amino-1-[7-chloro-1-methyl-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide
CID 174018739
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C/C(Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(-c4cccnc4)c3=O)n(C)c2c1Cl)=C1/C=NC(N(C)C(=O)C2CC2)=C[NH2+]1.
What is the InChIKey of 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?
The InChIKey is LVDWOZVAZWALLI-JOIWQCIASA-O. The full InChI is InChI=1S/C29H24ClF3N10O3/c1-41(26(44)15-5-6-15)22-13-36-19(11-37-22)20(9-34)46-21-12-38-25-24(23(21)30)42(2)28(40-25)39-18-8-16(29(31,32)33)14-43(27(18)45)17-4-3-7-35-10-17/h3-4,7-15,34,36H,5-6H2,1-2H3,(H,38,39,40)/p+1/b20-19+,34-9+.
What are the key properties of 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?
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 has a molecular weight of 654.03 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164558603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).