1,1,1,3,3-pentafluoro-3-[5-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]pyrazin-2-yl]propane-2-sulfonic acid

C25H23F5N8O5S — CID 167438059

About 1,1,1,3,3-pentafluoro-3-[5-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]pyrazin-2-yl]propane-2-sulfonic acid

1,1,1,3,3-pentafluoro-3-[5-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]pyrazin-2-yl]propane-2-sulfonic acid (PubChem CID 167438059) has the molecular formula C25H23F5N8O5S and a molecular weight of 642.57 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-3-[5-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]pyrazin-2-yl]propane-2-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,1,3,3-pentafluoro-3-[5-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]pyrazin-2-yl]propane-2-sulfonic acid
• PubChem CID: 167438059
• Molecular Formula: C25H23F5N8O5S
• Molecular Weight: 642.57 g/mol
• Exact Mass: 642.14
• IUPAC Name: 1,1,1,3,3-pentafluoro-3-[5-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]pyrazin-2-yl]propane-2-sulfonic acid
• SMILES: CCC(=O)c1cnc(Nc2cnc(C(F)(F)C(C(F)(F)F)S(=O)(=O)O)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C25H23F5N8O5S/c1-4-17(39)14-9-32-19(8-16(14)35-15-7-5-6-13(21(15)43-3)22-34-12-38(2)37-22)36-20-11-31-18(10-33-20)24(26,27)23(25(28,29)30)44(40,41)42/h5-12,23H,4H2,1-3H3,(H,40,41,42)(H2,32,33,35,36)
• InChIKey: KBSPIJBFXSUVBN-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 174.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.57
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoro-3-[5-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]pyrazin-2-yl]propane-2-sulfonic acid?

The IUPAC name of 1,1,1,3,3-pentafluoro-3-[5-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]pyrazin-2-yl]propane-2-sulfonic acid (CID 167438059) is 1,1,1,3,3-pentafluoro-3-[5-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]pyrazin-2-yl]propane-2-sulfonic acid.

What is the SMILES notation for 1,1,1,3,3-pentafluoro-3-[5-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]pyrazin-2-yl]propane-2-sulfonic acid?

The canonical SMILES for 1,1,1,3,3-pentafluoro-3-[5-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]pyrazin-2-yl]propane-2-sulfonic acid is CCC(=O)c1cnc(Nc2cnc(C(F)(F)C(C(F)(F)F)S(=O)(=O)O)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 1,1,1,3,3-pentafluoro-3-[5-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]pyrazin-2-yl]propane-2-sulfonic acid?

The InChIKey is KBSPIJBFXSUVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N8O5S/c1-4-17(39)14-9-32-19(8-16(14)35-15-7-5-6-13(21(15)43-3)22-34-12-38(2)37-22)36-20-11-31-18(10-33-20)24(26,27)23(25(28,29)30)44(40,41)42/h5-12,23H,4H2,1-3H3,(H,40,41,42)(H2,32,33,35,36).

What are the key properties of 1,1,1,3,3-pentafluoro-3-[5-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]pyrazin-2-yl]propane-2-sulfonic acid?

1,1,1,3,3-pentafluoro-3-[5-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]pyrazin-2-yl]propane-2-sulfonic acid has a molecular weight of 642.57 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3-pentafluoro-3-[5-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]pyrazin-2-yl]propane-2-sulfonic acid is sourced from PubChem (CID 167438059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).