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

C21H17FN4O — CID 161084425

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

[2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 161084425) has the molecular formula C21H17FN4O and a molecular weight of 360.39 g/mol. Its IUPAC name is [2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

• Compound Name: [2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
• PubChem CID: 161084425
• Molecular Formula: C21H17FN4O
• Molecular Weight: 360.39 g/mol
• Exact Mass: 360.14
• IUPAC Name: [2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
• SMILES: Cc1cnc2[nH]cc(C(=O)c3ccc(Cc4ccc(C)nc4)nc3F)c2c1
• InChI: InChI=1S/C21H17FN4O/c1-12-7-17-18(11-25-21(17)24-9-12)19(27)16-6-5-15(26-20(16)22)8-14-4-3-13(2)23-10-14/h3-7,9-11H,8H2,1-2H3,(H,24,25)
• InChIKey: UGHXILSICBCTEL-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.39
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?

The IUPAC name of [2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 161084425) is [2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

What is the SMILES notation for [2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?

The canonical SMILES for [2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is Cc1cnc2[nH]cc(C(=O)c3ccc(Cc4ccc(C)nc4)nc3F)c2c1.

What is the InChIKey of [2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?

The InChIKey is UGHXILSICBCTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O/c1-12-7-17-18(11-25-21(17)24-9-12)19(27)16-6-5-15(26-20(16)22)8-14-4-3-13(2)23-10-14/h3-7,9-11H,8H2,1-2H3,(H,24,25).

What are the key properties of [2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?

[2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 360.39 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 161084425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).