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

C22H22FN5O3S — CID 58259315

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

N-[3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide (PubChem CID 58259315) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide
• PubChem CID: 58259315
• Molecular Formula: C22H22FN5O3S
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.14
• IUPAC Name: N-[3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide
• SMILES: COc1ccc(CCc2ccc(Cc3c[nH]c4ncc(NS(C)(=O)=O)cc34)c(F)n2)cn1
• InChI: InChI=1S/C22H22FN5O3S/c1-31-20-8-4-14(11-24-20)3-6-17-7-5-15(21(23)27-17)9-16-12-25-22-19(16)10-18(13-26-22)28-32(2,29)30/h4-5,7-8,10-13,28H,3,6,9H2,1-2H3,(H,25,26)
• InChIKey: BSXYMXCPPCRRJA-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide (CID 58259315) is N-[3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide.

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

The canonical SMILES for N-[3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide is COc1ccc(CCc2ccc(Cc3c[nH]c4ncc(NS(C)(=O)=O)cc34)c(F)n2)cn1.

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

The InChIKey is BSXYMXCPPCRRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c1-31-20-8-4-14(11-24-20)3-6-17-7-5-15(21(23)27-17)9-16-12-25-22-19(16)10-18(13-26-22)28-32(2,29)30/h4-5,7-8,10-13,28H,3,6,9H2,1-2H3,(H,25,26).

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

N-[3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide has a molecular weight of 455.52 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide is sourced from PubChem (CID 58259315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).