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

C24H24ClF3N9O3+ — CID 164559280

IUPAC3-[[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
SMILES[H]/N=C/C(Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(C4CCOC4)c3=O)n(C)c2c1Cl)=C1/C=NC(NC)=C[NH2+]1
InChIInChI=1S/C24H23ClF3N9O3/c1-30-18-9-31-15(7-32-18)16(6-29)40-17-8-33-21-20(19(17)25)36(2)23(35-21)34-14-5-12(24(26,27)28)10-37(22(14)38)13-3-4-39-11-13/h5-10,13,29-31H,3-4,11H2,1-2H3,(H,33,34,35)/p+1/b16-15+,29-6+
InChIKeyKREBDFLNAOSWIQ-VILODGFPSA-O
MW578.96 g/mol
LogP2.41
Rot. Bonds7

About 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

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 (PubChem CID 164559280) has the molecular formula C24H24ClF3N9O3+ and a molecular weight of 578.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID164559280
Molecular FormulaC24H24ClF3N9O3+
Molecular Weight578.96 g/mol
Exact Mass578.16
IUPAC Name3-[[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
SMILES[H]/N=C/C(Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(C4CCOC4)c3=O)n(C)c2c1Cl)=C1/C=NC(NC)=C[NH2+]1
InChIInChI=1S/C24H23ClF3N9O3/c1-30-18-9-31-15(7-32-18)16(6-29)40-17-8-33-21-20(19(17)25)36(2)23(35-21)34-14-5-12(24(26,27)28)10-37(22(14)38)13-3-4-39-11-13/h5-10,13,29-31H,3-4,11H2,1-2H3,(H,33,34,35)/p+1/b16-15+,29-6+
InChIKeyKREBDFLNAOSWIQ-VILODGFPSA-O
XLogP2.41
TPSA148.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.96
LogP ≤ 52.41
H-Bond Donors ≤ 54
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'}

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Related Compounds

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
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-[(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
3-[[7-chloro-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3R)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
CID 164559456
3-[[7-chloro-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-yl]amino]-1-[(3S)-oxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
CID 164559321
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
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-(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-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(3R)-oxan-3-yl]pyridin-2-one
CID 174018695
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
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
5-cyclopropyl-3-[[6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-methoxyethyl)pyridin-2-one
CID 164558918

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C/C(Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(C4CCOC4)c3=O)n(C)c2c1Cl)=C1/C=NC(NC)=C[NH2+]1.
What is the InChIKey of 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?
The InChIKey is KREBDFLNAOSWIQ-VILODGFPSA-O. The full InChI is InChI=1S/C24H23ClF3N9O3/c1-30-18-9-31-15(7-32-18)16(6-29)40-17-8-33-21-20(19(17)25)36(2)23(35-21)34-14-5-12(24(26,27)28)10-37(22(14)38)13-3-4-39-11-13/h5-10,13,29-31H,3-4,11H2,1-2H3,(H,33,34,35)/p+1/b16-15+,29-6+.
What are the key properties of 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?
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 has a molecular weight of 578.96 g/mol, XLogP of 2.41, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164559280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).