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

C25H24ClF3N8O — CID 174018922

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

6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine (PubChem CID 174018922) has the molecular formula C25H24ClF3N8O and a molecular weight of 544.97 g/mol. Its IUPAC name is 6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine
• PubChem CID: 174018922
• Molecular Formula: C25H24ClF3N8O
• Molecular Weight: 544.97 g/mol
• Exact Mass: 544.17
• IUPAC Name: 6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine
• SMILES: Cn1c(Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)nc2ncc(OC(=CN)c3cnccn3)c(Cl)c21
• InChI: InChI=1S/C25H24ClF3N8O/c1-36-22-21(26)20(38-19(11-30)18-12-31-4-5-32-18)13-33-23(22)35-24(36)34-17-9-15(14-37-6-2-3-7-37)8-16(10-17)25(27,28)29/h4-5,8-13H,2-3,6-7,14,30H2,1H3,(H,33,34,35)
• InChIKey: VFPJCHDZOUQHBZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 107.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.97
LogP ≤ 5	5.11
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-1-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine?

The IUPAC name of 6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine (CID 174018922) is 6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine.

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

The canonical SMILES for 6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine is Cn1c(Nc2cc(CN3CCCC3)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-1-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine?

The InChIKey is VFPJCHDZOUQHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N8O/c1-36-22-21(26)20(38-19(11-30)18-12-31-4-5-32-18)13-33-23(22)35-24(36)34-17-9-15(14-37-6-2-3-7-37)8-16(10-17)25(27,28)29/h4-5,8-13H,2-3,6-7,14,30H2,1H3,(H,33,34,35).

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

6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine has a molecular weight of 544.97 g/mol, XLogP of 5.11, 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-1-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 174018922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).