ethane;1-[(4-fluoro-3-methylphenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

C26H29FN4O2S — CID 145311908

About ethane;1-[(4-fluoro-3-methylphenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

ethane;1-[(4-fluoro-3-methylphenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (PubChem CID 145311908) has the molecular formula C26H29FN4O2S and a molecular weight of 480.61 g/mol. Its IUPAC name is ethane;1-[(4-fluoro-3-methylphenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.

Molecular Properties

• Compound Name: ethane;1-[(4-fluoro-3-methylphenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
• PubChem CID: 145311908
• Molecular Formula: C26H29FN4O2S
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.20
• IUPAC Name: ethane;1-[(4-fluoro-3-methylphenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
• SMILES: CC.Cc1cc(Cn2ccc(-c3cn(S)c4ncc(N5CCOCC5)cc34)cc2=O)ccc1F
• InChI: InChI=1S/C24H23FN4O2S.C2H6/c1-16-10-17(2-3-22(16)25)14-28-5-4-18(11-23(28)30)21-15-29(32)24-20(21)12-19(13-26-24)27-6-8-31-9-7-27;1-2/h2-5,10-13,15,32H,6-9,14H2,1H3;1-2H3
• InChIKey: VSTHSQAGIZVBIY-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 52.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(4-fluoro-3-methylphenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?

The IUPAC name of ethane;1-[(4-fluoro-3-methylphenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (CID 145311908) is ethane;1-[(4-fluoro-3-methylphenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.

What is the SMILES notation for ethane;1-[(4-fluoro-3-methylphenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?

The canonical SMILES for ethane;1-[(4-fluoro-3-methylphenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is CC.Cc1cc(Cn2ccc(-c3cn(S)c4ncc(N5CCOCC5)cc34)cc2=O)ccc1F.

What is the InChIKey of ethane;1-[(4-fluoro-3-methylphenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?

The InChIKey is VSTHSQAGIZVBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S.C2H6/c1-16-10-17(2-3-22(16)25)14-28-5-4-18(11-23(28)30)21-15-29(32)24-20(21)12-19(13-26-24)27-6-8-31-9-7-27;1-2/h2-5,10-13,15,32H,6-9,14H2,1H3;1-2H3.

What are the key properties of ethane;1-[(4-fluoro-3-methylphenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?

ethane;1-[(4-fluoro-3-methylphenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one has a molecular weight of 480.61 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[(4-fluoro-3-methylphenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is sourced from PubChem (CID 145311908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).