N-[5-[6-bromo-1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3,6-difluoropyrazin-2-yl]benzamide

C22H17BrF3N5O — CID 140551067

About N-[5-[6-bromo-1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3,6-difluoropyrazin-2-yl]benzamide

N-[5-[6-bromo-1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3,6-difluoropyrazin-2-yl]benzamide (PubChem CID 140551067) has the molecular formula C22H17BrF3N5O and a molecular weight of 504.31 g/mol. Its IUPAC name is N-[5-[6-bromo-1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3,6-difluoropyrazin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[6-bromo-1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3,6-difluoropyrazin-2-yl]benzamide
• PubChem CID: 140551067
• Molecular Formula: C22H17BrF3N5O
• Molecular Weight: 504.31 g/mol
• Exact Mass: 503.06
• IUPAC Name: N-[5-[6-bromo-1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3,6-difluoropyrazin-2-yl]benzamide
• SMILES: CC1=C(c2nc(F)c(NC(=O)c3ccccc3)nc2F)C(Br)N(c2ncccc2F)CC1
• InChI: InChI=1S/C22H17BrF3N5O/c1-12-9-11-31(21-14(24)8-5-10-27-21)17(23)15(12)16-18(25)29-20(19(26)28-16)30-22(32)13-6-3-2-4-7-13/h2-8,10,17H,9,11H2,1H3,(H,29,30,32)
• InChIKey: PILOEFAWTQKMRW-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.31
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-bromo-1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3,6-difluoropyrazin-2-yl]benzamide?

The IUPAC name of N-[5-[6-bromo-1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3,6-difluoropyrazin-2-yl]benzamide (CID 140551067) is N-[5-[6-bromo-1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3,6-difluoropyrazin-2-yl]benzamide.

What is the SMILES notation for N-[5-[6-bromo-1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3,6-difluoropyrazin-2-yl]benzamide?

The canonical SMILES for N-[5-[6-bromo-1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3,6-difluoropyrazin-2-yl]benzamide is CC1=C(c2nc(F)c(NC(=O)c3ccccc3)nc2F)C(Br)N(c2ncccc2F)CC1.

What is the InChIKey of N-[5-[6-bromo-1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3,6-difluoropyrazin-2-yl]benzamide?

The InChIKey is PILOEFAWTQKMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF3N5O/c1-12-9-11-31(21-14(24)8-5-10-27-21)17(23)15(12)16-18(25)29-20(19(26)28-16)30-22(32)13-6-3-2-4-7-13/h2-8,10,17H,9,11H2,1H3,(H,29,30,32).

What are the key properties of N-[5-[6-bromo-1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3,6-difluoropyrazin-2-yl]benzamide?

N-[5-[6-bromo-1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3,6-difluoropyrazin-2-yl]benzamide has a molecular weight of 504.31 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-bromo-1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3,6-difluoropyrazin-2-yl]benzamide is sourced from PubChem (CID 140551067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).