O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[4-(1,1-difluoroethyl)-5-methyl-2-pyridinyl]amino]-2-oxoethanethioate

C21H16F2N6O2S — CID 167680680

About O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[4-(1,1-difluoroethyl)-5-methyl-2-pyridinyl]amino]-2-oxoethanethioate

O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[4-(1,1-difluoroethyl)-5-methyl-2-pyridinyl]amino]-2-oxoethanethioate (PubChem CID 167680680) has the molecular formula C21H16F2N6O2S and a molecular weight of 454.46 g/mol. Its IUPAC name is O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[4-(1,1-difluoroethyl)-5-methyl-2-pyridinyl]amino]-2-oxoethanethioate.

Molecular Properties

• Compound Name: O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[4-(1,1-difluoroethyl)-5-methyl-2-pyridinyl]amino]-2-oxoethanethioate
• PubChem CID: 167680680
• Molecular Formula: C21H16F2N6O2S
• Molecular Weight: 454.46 g/mol
• Exact Mass: 454.10
• IUPAC Name: O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[4-(1,1-difluoroethyl)-5-methyl-2-pyridinyl]amino]-2-oxoethanethioate
• SMILES: Cc1cnc(NC(=O)C(=S)Oc2ccc(-c3cnc4cnccn34)cn2)cc1C(C)(F)F
• InChI: InChI=1S/C21H16F2N6O2S/c1-12-8-25-16(7-14(12)21(2,22)23)28-19(30)20(32)31-18-4-3-13(9-27-18)15-10-26-17-11-24-5-6-29(15)17/h3-11H,1-2H3,(H,25,28,30)
• InChIKey: QAJQYTXSAGCHFW-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 94.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.46
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[4-(1,1-difluoroethyl)-5-methyl-2-pyridinyl]amino]-2-oxoethanethioate?

The IUPAC name of O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[4-(1,1-difluoroethyl)-5-methyl-2-pyridinyl]amino]-2-oxoethanethioate (CID 167680680) is O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[4-(1,1-difluoroethyl)-5-methyl-2-pyridinyl]amino]-2-oxoethanethioate.

What is the SMILES notation for O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[4-(1,1-difluoroethyl)-5-methyl-2-pyridinyl]amino]-2-oxoethanethioate?

The canonical SMILES for O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[4-(1,1-difluoroethyl)-5-methyl-2-pyridinyl]amino]-2-oxoethanethioate is Cc1cnc(NC(=O)C(=S)Oc2ccc(-c3cnc4cnccn34)cn2)cc1C(C)(F)F.

What is the InChIKey of O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[4-(1,1-difluoroethyl)-5-methyl-2-pyridinyl]amino]-2-oxoethanethioate?

The InChIKey is QAJQYTXSAGCHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N6O2S/c1-12-8-25-16(7-14(12)21(2,22)23)28-19(30)20(32)31-18-4-3-13(9-27-18)15-10-26-17-11-24-5-6-29(15)17/h3-11H,1-2H3,(H,25,28,30).

What are the key properties of O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[4-(1,1-difluoroethyl)-5-methyl-2-pyridinyl]amino]-2-oxoethanethioate?

O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[4-(1,1-difluoroethyl)-5-methyl-2-pyridinyl]amino]-2-oxoethanethioate has a molecular weight of 454.46 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for O-(5-imidazo[1,2-a]pyrazin-3-yl-2-pyridinyl) 2-[[4-(1,1-difluoroethyl)-5-methyl-2-pyridinyl]amino]-2-oxoethanethioate is sourced from PubChem (CID 167680680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).