[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(2-oxo-3-azabicyclo[4.1.0]heptan-3-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate

C26H24F2N6O3S — CID 178081413

About [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(2-oxo-3-azabicyclo[4.1.0]heptan-3-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate

[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(2-oxo-3-azabicyclo[4.1.0]heptan-3-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate (PubChem CID 178081413) has the molecular formula C26H24F2N6O3S and a molecular weight of 538.58 g/mol. Its IUPAC name is [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(2-oxo-3-azabicyclo[4.1.0]heptan-3-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate.

Molecular Properties

• Compound Name: [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(2-oxo-3-azabicyclo[4.1.0]heptan-3-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate
• PubChem CID: 178081413
• Molecular Formula: C26H24F2N6O3S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.16
• IUPAC Name: [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(2-oxo-3-azabicyclo[4.1.0]heptan-3-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate
• SMILES: [H]/N=C(/NC(=O)c1cnc(N2CCC3CC3C2=O)cc1-c1cc(C(F)F)ncc1OC)S/C(C#CC1CC1)=N/[H]
• InChI: InChI=1S/C26H24F2N6O3S/c1-37-20-12-31-19(23(27)28)9-17(20)16-10-22(34-7-6-14-8-15(14)25(34)36)32-11-18(16)24(35)33-26(30)38-21(29)5-4-13-2-3-13/h9-15,23,29H,2-3,6-8H2,1H3,(H2,30,33,35)/b29-21+
• InChIKey: CUWCGLQXVKUNKA-XHLNEMQHSA-N
• XLogP: 4.25
• TPSA: 132.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(2-oxo-3-azabicyclo[4.1.0]heptan-3-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate?

The IUPAC name of [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(2-oxo-3-azabicyclo[4.1.0]heptan-3-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate (CID 178081413) is [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(2-oxo-3-azabicyclo[4.1.0]heptan-3-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate.

What is the SMILES notation for [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(2-oxo-3-azabicyclo[4.1.0]heptan-3-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate?

The canonical SMILES for [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(2-oxo-3-azabicyclo[4.1.0]heptan-3-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate is [H]/N=C(/NC(=O)c1cnc(N2CCC3CC3C2=O)cc1-c1cc(C(F)F)ncc1OC)S/C(C#CC1CC1)=N/[H].

What is the InChIKey of [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(2-oxo-3-azabicyclo[4.1.0]heptan-3-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate?

The InChIKey is CUWCGLQXVKUNKA-XHLNEMQHSA-N. The full InChI is InChI=1S/C26H24F2N6O3S/c1-37-20-12-31-19(23(27)28)9-17(20)16-10-22(34-7-6-14-8-15(14)25(34)36)32-11-18(16)24(35)33-26(30)38-21(29)5-4-13-2-3-13/h9-15,23,29H,2-3,6-8H2,1H3,(H2,30,33,35)/b29-21+.

What are the key properties of [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(2-oxo-3-azabicyclo[4.1.0]heptan-3-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate?

[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(2-oxo-3-azabicyclo[4.1.0]heptan-3-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate has a molecular weight of 538.58 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(2-oxo-3-azabicyclo[4.1.0]heptan-3-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate is sourced from PubChem (CID 178081413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).