6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine

C25H22ClF5N8O — CID 164559692

About 6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine

6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine (PubChem CID 164559692) has the molecular formula C25H22ClF5N8O and a molecular weight of 580.95 g/mol. Its IUPAC name is 6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine
• PubChem CID: 164559692
• Molecular Formula: C25H22ClF5N8O
• Molecular Weight: 580.95 g/mol
• Exact Mass: 580.15
• IUPAC Name: 6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine
• SMILES: Cn1c(Nc2cc(CN3CCC(F)(F)C3)cc(C(F)(F)F)c2)nc2ncc(OC(=CN)c3cnccn3)c(Cl)c21
• InChI: InChI=1S/C25H22ClF5N8O/c1-38-21-20(26)19(40-18(9-32)17-10-33-3-4-34-17)11-35-22(21)37-23(38)36-16-7-14(6-15(8-16)25(29,30)31)12-39-5-2-24(27,28)13-39/h3-4,6-11H,2,5,12-13,32H2,1H3,(H,35,36,37)
• InChIKey: DFCZGLMBYZLTNB-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 107.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.95
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine?

The IUPAC name of 6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine (CID 164559692) is 6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine.

What is the SMILES notation for 6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine?

The canonical SMILES for 6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine is Cn1c(Nc2cc(CN3CCC(F)(F)C3)cc(C(F)(F)F)c2)nc2ncc(OC(=CN)c3cnccn3)c(Cl)c21.

What is the InChIKey of 6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine?

The InChIKey is DFCZGLMBYZLTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF5N8O/c1-38-21-20(26)19(40-18(9-32)17-10-33-3-4-34-17)11-35-22(21)37-23(38)36-16-7-14(6-15(8-16)25(29,30)31)12-39-5-2-24(27,28)13-39/h3-4,6-11H,2,5,12-13,32H2,1H3,(H,35,36,37).

What are the key properties of 6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine?

6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine has a molecular weight of 580.95 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 164559692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).