(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide

C24H28F2N8O2S — CID 138751903

About (2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide

(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide (PubChem CID 138751903) has the molecular formula C24H28F2N8O2S and a molecular weight of 530.61 g/mol. Its IUPAC name is (2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide.

Molecular Properties

• Compound Name: (2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide
• PubChem CID: 138751903
• Molecular Formula: C24H28F2N8O2S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.20
• IUPAC Name: (2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide
• SMILES: C=N/C(=N\C=C(C)C)[C@@H](C)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc(NC)n2)n1-c1c(F)cccc1F
• InChI: InChI=1S/C24H28F2N8O2S/c1-14(2)13-29-22(28-6)15(3)16(4)37(35,36)33-24-32-31-23(19-11-8-12-20(27-5)30-19)34(24)21-17(25)9-7-10-18(21)26/h7-13,15-16H,6H2,1-5H3,(H,27,30)(H,32,33)/b29-22-/t15-,16-/m0/s1
• InChIKey: RHGVUKSYRUETOK-ZMRZHKRFSA-N
• XLogP: 4.44
• TPSA: 126.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide?

The IUPAC name of (2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide (CID 138751903) is (2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide.

What is the SMILES notation for (2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide?

The canonical SMILES for (2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide is C=N/C(=N\C=C(C)C)[C@@H](C)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc(NC)n2)n1-c1c(F)cccc1F.

What is the InChIKey of (2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide?

The InChIKey is RHGVUKSYRUETOK-ZMRZHKRFSA-N. The full InChI is InChI=1S/C24H28F2N8O2S/c1-14(2)13-29-22(28-6)15(3)16(4)37(35,36)33-24-32-31-23(19-11-8-12-20(27-5)30-19)34(24)21-17(25)9-7-10-18(21)26/h7-13,15-16H,6H2,1-5H3,(H,27,30)(H,32,33)/b29-22-/t15-,16-/m0/s1.

What are the key properties of (2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide?

(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide has a molecular weight of 530.61 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide is sourced from PubChem (CID 138751903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).