1-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

C24H20F4N4O3 — CID 135332675

IUPAC1-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
SMILESO=c1cc(-c2c[nH]c3ncc(N4CCOCC4)cc23)ccn1Cc1cc(F)cc(OC(F)(F)F)c1
InChIInChI=1S/C24H20F4N4O3/c25-17-7-15(8-19(10-17)35-24(26,27)28)14-32-2-1-16(9-22(32)33)21-13-30-23-20(21)11-18(12-29-23)31-3-5-34-6-4-31/h1-2,7-13H,3-6,14H2,(H,29,30)
InChIKeyYCCAFNJJTZSQBO-UHFFFAOYSA-N
MW488.44 g/mol
LogP4.31
Rot. Bonds5

About 1-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

1-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (PubChem CID 135332675) has the molecular formula C24H20F4N4O3 and a molecular weight of 488.44 g/mol. Its IUPAC name is 1-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
PubChem CID135332675
Molecular FormulaC24H20F4N4O3
Molecular Weight488.44 g/mol
Exact Mass488.15
IUPAC Name1-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
SMILESO=c1cc(-c2c[nH]c3ncc(N4CCOCC4)cc23)ccn1Cc1cc(F)cc(OC(F)(F)F)c1
InChIInChI=1S/C24H20F4N4O3/c25-17-7-15(8-19(10-17)35-24(26,27)28)14-32-2-1-16(9-22(32)33)21-13-30-23-20(21)11-18(12-29-23)31-3-5-34-6-4-31/h1-2,7-13H,3-6,14H2,(H,29,30)
InChIKeyYCCAFNJJTZSQBO-UHFFFAOYSA-N
XLogP4.31
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 1-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)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 1-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The IUPAC name of 1-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (CID 135332675) is 1-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.
What is the SMILES notation for 1-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The canonical SMILES for 1-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is O=c1cc(-c2c[nH]c3ncc(N4CCOCC4)cc23)ccn1Cc1cc(F)cc(OC(F)(F)F)c1.
What is the InChIKey of 1-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The InChIKey is YCCAFNJJTZSQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O3/c25-17-7-15(8-19(10-17)35-24(26,27)28)14-32-2-1-16(9-22(32)33)21-13-30-23-20(21)11-18(12-29-23)31-3-5-34-6-4-31/h1-2,7-13H,3-6,14H2,(H,29,30).
What are the key properties of 1-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
1-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one has a molecular weight of 488.44 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is sourced from PubChem (CID 135332675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).