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

C26H26Cl2F3N8O+ — CID 164559400

About 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

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 (PubChem CID 164559400) has the molecular formula C26H26Cl2F3N8O+ and a molecular weight of 594.45 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164559400
• Molecular Formula: C26H26Cl2F3N8O+
• Molecular Weight: 594.45 g/mol
• Exact Mass: 593.16
• IUPAC Name: 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
• SMILES: CN1CCC(c2cc(Nc3[nH]c4ncc(O/C(=C/N)c5nccnc5Cl)c(Cl)c4[n+]3C)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C26H25Cl2F3N8O/c1-38-7-3-14(4-8-38)15-9-16(26(29,30)31)11-17(10-15)36-25-37-24-22(39(25)2)20(27)19(13-35-24)40-18(12-32)21-23(28)34-6-5-33-21/h5-6,9-14H,3-4,7-8H2,1-2H3,(H3,32,33,35,36,37)/p+1
• InChIKey: LIFPHLVQIXUMSW-UHFFFAOYSA-O
• XLogP: 5.39
• TPSA: 108.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.45
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1CCC(c2cc(Nc3[nH]c4ncc(O/C(=C/N)c5nccnc5Cl)c(Cl)c4[n+]3C)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of 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?

The InChIKey is LIFPHLVQIXUMSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25Cl2F3N8O/c1-38-7-3-14(4-8-38)15-9-16(26(29,30)31)11-17(10-15)36-25-37-24-22(39(25)2)20(27)19(13-35-24)40-18(12-32)21-23(28)34-6-5-33-21/h5-6,9-14H,3-4,7-8H2,1-2H3,(H3,32,33,35,36,37)/p+1.

What are the key properties of 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?

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 has a molecular weight of 594.45 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 164559400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).