3-[[6-[(E)-2-amino-1-[3-[[(3S)-oxolan-3-yl]amino]pyrazin-2-yl]ethenoxy]-7-chloro-1-methyl-3H-imidazo[4,5-b]pyridin-1-ium-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one

C24H24ClF3N9O3+ — CID 164560297

IUPAC3-[[6-[(E)-2-amino-1-[3-[[(3S)-oxolan-3-yl]amino]pyrazin-2-yl]ethenoxy]-7-chloro-1-methyl-3H-imidazo[4,5-b]pyridin-1-ium-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one
SMILESCn1cc(C(F)(F)F)cc(Nc2[nH]c3ncc(O/C(=C/N)c4nccnc4N[C@H]4CCOC4)c(Cl)c3[n+]2C)c1=O
InChIInChI=1S/C24H23ClF3N9O3/c1-36-10-12(24(26,27)28)7-14(22(36)38)34-23-35-21-19(37(23)2)17(25)16(9-32-21)40-15(8-29)18-20(31-5-4-30-18)33-13-3-6-39-11-13/h4-5,7-10,13H,3,6,11H2,1-2H3,(H4,29,30,31,32,33,34,35)/p+1/t13-/m0/s1
InChIKeyVRISZQOTUFCTDH-ZDUSSCGKSA-O
MW578.96 g/mol
LogP2.83
Rot. Bonds7

About 3-[[6-[(E)-2-amino-1-[3-[[(3S)-oxolan-3-yl]amino]pyrazin-2-yl]ethenoxy]-7-chloro-1-methyl-3H-imidazo[4,5-b]pyridin-1-ium-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one

3-[[6-[(E)-2-amino-1-[3-[[(3S)-oxolan-3-yl]amino]pyrazin-2-yl]ethenoxy]-7-chloro-1-methyl-3H-imidazo[4,5-b]pyridin-1-ium-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one (PubChem CID 164560297) has the molecular formula C24H24ClF3N9O3+ and a molecular weight of 578.96 g/mol. Its IUPAC name is 3-[[6-[(E)-2-amino-1-[3-[[(3S)-oxolan-3-yl]amino]pyrazin-2-yl]ethenoxy]-7-chloro-1-methyl-3H-imidazo[4,5-b]pyridin-1-ium-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[[6-[(E)-2-amino-1-[3-[[(3S)-oxolan-3-yl]amino]pyrazin-2-yl]ethenoxy]-7-chloro-1-methyl-3H-imidazo[4,5-b]pyridin-1-ium-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one
PubChem CID164560297
Molecular FormulaC24H24ClF3N9O3+
Molecular Weight578.96 g/mol
Exact Mass578.16
IUPAC Name3-[[6-[(E)-2-amino-1-[3-[[(3S)-oxolan-3-yl]amino]pyrazin-2-yl]ethenoxy]-7-chloro-1-methyl-3H-imidazo[4,5-b]pyridin-1-ium-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one
SMILESCn1cc(C(F)(F)F)cc(Nc2[nH]c3ncc(O/C(=C/N)c4nccnc4N[C@H]4CCOC4)c(Cl)c3[n+]2C)c1=O
InChIInChI=1S/C24H23ClF3N9O3/c1-36-10-12(24(26,27)28)7-14(22(36)38)34-23-35-21-19(37(23)2)17(25)16(9-32-21)40-15(8-29)18-20(31-5-4-30-18)33-13-3-6-39-11-13/h4-5,7-10,13H,3,6,11H2,1-2H3,(H4,29,30,31,32,33,34,35)/p+1/t13-/m0/s1
InChIKeyVRISZQOTUFCTDH-ZDUSSCGKSA-O
XLogP2.83
TPSA148.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.96
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[(E)-2-amino-1-(3-chloropyrazin-2-yl)ethenoxy]-7-chloro-1-methyl-N-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-3H-imidazo[4,5-b]pyridin-1-ium-2-amine
CID 164559400
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
6-[2-amino-1-(4-morpholin-4-yl-2-pyridinyl)ethenoxy]-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridine-7-carbonitrile
CID 164560397
1-[[3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]azetidin-3-ol
CID 164558813
3-[[6-[2-amino-1-(4-morpholin-4-yl-2-pyridinyl)ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)pyridin-2-one
CID 174018714
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-[(E)-2-amino-1-pyrazin-2-ylethenoxy]-7-chloro-N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine
CID 164559638
6-[(E)-2-amino-1-(3-chloropyrazin-2-yl)ethenoxy]-N-[3-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine
CID 164559240
6-[2-amino-1-(3-chloropyrazin-2-yl)ethenoxy]-N-[3-(azetidin-3-yloxy)-5-(trifluoromethyl)phenyl]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-amine
CID 164560037
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
6-[2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-N-[4-[(3-fluoroazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine
CID 174018772
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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(E)-2-amino-1-[3-[[(3S)-oxolan-3-yl]amino]pyrazin-2-yl]ethenoxy]-7-chloro-1-methyl-3H-imidazo[4,5-b]pyridin-1-ium-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-[[6-[(E)-2-amino-1-[3-[[(3S)-oxolan-3-yl]amino]pyrazin-2-yl]ethenoxy]-7-chloro-1-methyl-3H-imidazo[4,5-b]pyridin-1-ium-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one (CID 164560297) is 3-[[6-[(E)-2-amino-1-[3-[[(3S)-oxolan-3-yl]amino]pyrazin-2-yl]ethenoxy]-7-chloro-1-methyl-3H-imidazo[4,5-b]pyridin-1-ium-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-[[6-[(E)-2-amino-1-[3-[[(3S)-oxolan-3-yl]amino]pyrazin-2-yl]ethenoxy]-7-chloro-1-methyl-3H-imidazo[4,5-b]pyridin-1-ium-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-[[6-[(E)-2-amino-1-[3-[[(3S)-oxolan-3-yl]amino]pyrazin-2-yl]ethenoxy]-7-chloro-1-methyl-3H-imidazo[4,5-b]pyridin-1-ium-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one is Cn1cc(C(F)(F)F)cc(Nc2[nH]c3ncc(O/C(=C/N)c4nccnc4N[C@H]4CCOC4)c(Cl)c3[n+]2C)c1=O.
What is the InChIKey of 3-[[6-[(E)-2-amino-1-[3-[[(3S)-oxolan-3-yl]amino]pyrazin-2-yl]ethenoxy]-7-chloro-1-methyl-3H-imidazo[4,5-b]pyridin-1-ium-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is VRISZQOTUFCTDH-ZDUSSCGKSA-O. The full InChI is InChI=1S/C24H23ClF3N9O3/c1-36-10-12(24(26,27)28)7-14(22(36)38)34-23-35-21-19(37(23)2)17(25)16(9-32-21)40-15(8-29)18-20(31-5-4-30-18)33-13-3-6-39-11-13/h4-5,7-10,13H,3,6,11H2,1-2H3,(H4,29,30,31,32,33,34,35)/p+1/t13-/m0/s1.
What are the key properties of 3-[[6-[(E)-2-amino-1-[3-[[(3S)-oxolan-3-yl]amino]pyrazin-2-yl]ethenoxy]-7-chloro-1-methyl-3H-imidazo[4,5-b]pyridin-1-ium-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one?
3-[[6-[(E)-2-amino-1-[3-[[(3S)-oxolan-3-yl]amino]pyrazin-2-yl]ethenoxy]-7-chloro-1-methyl-3H-imidazo[4,5-b]pyridin-1-ium-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 578.96 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(E)-2-amino-1-[3-[[(3S)-oxolan-3-yl]amino]pyrazin-2-yl]ethenoxy]-7-chloro-1-methyl-3H-imidazo[4,5-b]pyridin-1-ium-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 164560297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).