3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-benzyl-5-(trifluoromethyl)pyridin-2-one

C27H23ClF3N9O2 — CID 164558554

IUPAC3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-benzyl-5-(trifluoromethyl)pyridin-2-one
SMILESCNc1nccnc1/C(=C\N)Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(Cc4ccccc4)c3=O)n(C)c2c1Cl
InChIInChI=1S/C27H23ClF3N9O2/c1-33-23-21(34-8-9-35-23)18(11-32)42-19-12-36-24-22(20(19)28)39(2)26(38-24)37-17-10-16(27(29,30)31)14-40(25(17)41)13-15-6-4-3-5-7-15/h3-12,14H,13,32H2,1-2H3,(H,33,35)(H,36,37,38)/b18-11+
InChIKeyFFOISFXLBRQAIY-WOJGMQOQSA-N
MW597.99 g/mol
LogP4.76
Rot. Bonds8

About 3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-benzyl-5-(trifluoromethyl)pyridin-2-one

3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-benzyl-5-(trifluoromethyl)pyridin-2-one (PubChem CID 164558554) has the molecular formula C27H23ClF3N9O2 and a molecular weight of 597.99 g/mol. Its IUPAC name is 3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-benzyl-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-benzyl-5-(trifluoromethyl)pyridin-2-one
PubChem CID164558554
Molecular FormulaC27H23ClF3N9O2
Molecular Weight597.99 g/mol
Exact Mass597.16
IUPAC Name3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-benzyl-5-(trifluoromethyl)pyridin-2-one
SMILESCNc1nccnc1/C(=C\N)Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(Cc4ccccc4)c3=O)n(C)c2c1Cl
InChIInChI=1S/C27H23ClF3N9O2/c1-33-23-21(34-8-9-35-23)18(11-32)42-19-12-36-24-22(20(19)28)39(2)26(38-24)37-17-10-16(27(29,30)31)14-40(25(17)41)13-15-6-4-3-5-7-15/h3-12,14H,13,32H2,1-2H3,(H,33,35)(H,36,37,38)/b18-11+
InChIKeyFFOISFXLBRQAIY-WOJGMQOQSA-N
XLogP4.76
TPSA137.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.99
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-benzyl-5-(trifluoromethyl)pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-benzyl-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-benzyl-5-(trifluoromethyl)pyridin-2-one (CID 164558554) is 3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-benzyl-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-benzyl-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-benzyl-5-(trifluoromethyl)pyridin-2-one is CNc1nccnc1/C(=C\N)Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(Cc4ccccc4)c3=O)n(C)c2c1Cl.
What is the InChIKey of 3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-benzyl-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is FFOISFXLBRQAIY-WOJGMQOQSA-N. The full InChI is InChI=1S/C27H23ClF3N9O2/c1-33-23-21(34-8-9-35-23)18(11-32)42-19-12-36-24-22(20(19)28)39(2)26(38-24)37-17-10-16(27(29,30)31)14-40(25(17)41)13-15-6-4-3-5-7-15/h3-12,14H,13,32H2,1-2H3,(H,33,35)(H,36,37,38)/b18-11+.
What are the key properties of 3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-benzyl-5-(trifluoromethyl)pyridin-2-one?
3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-benzyl-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 597.99 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-benzyl-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 164558554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).