1-(5-fluoro-2-methoxy-3-pyridinyl)-2-[6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]ethanone

C22H18F2N4O2 — CID 58259262

IUPAC1-(5-fluoro-2-methoxy-3-pyridinyl)-2-[6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]ethanone
SMILESCOc1ncc(F)cc1C(=O)Cc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIInChI=1S/C22H18F2N4O2/c1-12-5-17-14(10-26-21(17)25-9-12)6-13-3-4-16(28-20(13)24)8-19(29)18-7-15(23)11-27-22(18)30-2/h3-5,7,9-11H,6,8H2,1-2H3,(H,25,26)
InChIKeyVCQAQKGAPVPOHI-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.96
Rot. Bonds6

About 1-(5-fluoro-2-methoxy-3-pyridinyl)-2-[6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]ethanone

1-(5-fluoro-2-methoxy-3-pyridinyl)-2-[6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]ethanone (PubChem CID 58259262) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxy-3-pyridinyl)-2-[6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxy-3-pyridinyl)-2-[6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]ethanone
PubChem CID58259262
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name1-(5-fluoro-2-methoxy-3-pyridinyl)-2-[6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]ethanone
SMILESCOc1ncc(F)cc1C(=O)Cc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIInChI=1S/C22H18F2N4O2/c1-12-5-17-14(10-26-21(17)25-9-12)6-13-3-4-16(28-20(13)24)8-19(29)18-7-15(23)11-27-22(18)30-2/h3-5,7,9-11H,6,8H2,1-2H3,(H,25,26)
InChIKeyVCQAQKGAPVPOHI-UHFFFAOYSA-N
XLogP3.96
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(5-fluoro-2-methoxy-3-pyridinyl)-2-[6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]ethanone 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-(5-fluoro-2-methoxy-3-pyridinyl)-2-[6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-(5-fluoro-2-methoxy-3-pyridinyl)-2-[6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]ethanone (CID 58259262) is 1-(5-fluoro-2-methoxy-3-pyridinyl)-2-[6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-(5-fluoro-2-methoxy-3-pyridinyl)-2-[6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-(5-fluoro-2-methoxy-3-pyridinyl)-2-[6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]ethanone is COc1ncc(F)cc1C(=O)Cc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1.
What is the InChIKey of 1-(5-fluoro-2-methoxy-3-pyridinyl)-2-[6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]ethanone?
The InChIKey is VCQAQKGAPVPOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2/c1-12-5-17-14(10-26-21(17)25-9-12)6-13-3-4-16(28-20(13)24)8-19(29)18-7-15(23)11-27-22(18)30-2/h3-5,7,9-11H,6,8H2,1-2H3,(H,25,26).
What are the key properties of 1-(5-fluoro-2-methoxy-3-pyridinyl)-2-[6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]ethanone?
1-(5-fluoro-2-methoxy-3-pyridinyl)-2-[6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]ethanone has a molecular weight of 408.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxy-3-pyridinyl)-2-[6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 58259262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).