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

C22H17Cl2F3N8O2 — CID 164558907

About 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

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 (PubChem CID 164558907) has the molecular formula C22H17Cl2F3N8O2 and a molecular weight of 553.33 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164558907
• Molecular Formula: C22H17Cl2F3N8O2
• Molecular Weight: 553.33 g/mol
• Exact Mass: 552.08
• IUPAC Name: 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
• SMILES: Cn1c(Nc2cc(C(F)(F)F)cn(C3CC3)c2=O)nc2ncc(O/C(=C/N)c3nccnc3Cl)c(Cl)c21
• InChI: InChI=1S/C22H17Cl2F3N8O2/c1-34-17-15(23)14(37-13(7-28)16-18(24)30-5-4-29-16)8-31-19(17)33-21(34)32-12-6-10(22(25,26)27)9-35(20(12)36)11-2-3-11/h4-9,11H,2-3,28H2,1H3,(H,31,32,33)/b13-7+
• InChIKey: RXKRRVASKRTHBD-NTUHNPAUSA-N
• XLogP: 4.66
• TPSA: 125.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.33
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cn1c(Nc2cc(C(F)(F)F)cn(C3CC3)c2=O)nc2ncc(O/C(=C/N)c3nccnc3Cl)c(Cl)c21.

What is the InChIKey of 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?

The InChIKey is RXKRRVASKRTHBD-NTUHNPAUSA-N. The full InChI is InChI=1S/C22H17Cl2F3N8O2/c1-34-17-15(23)14(37-13(7-28)16-18(24)30-5-4-29-16)8-31-19(17)33-21(34)32-12-6-10(22(25,26)27)9-35(20(12)36)11-2-3-11/h4-9,11H,2-3,28H2,1H3,(H,31,32,33)/b13-7+.

What are the key properties of 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?

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 has a molecular weight of 553.33 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 164558907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).