WRYNJYDHOCESPA-UHFFFAOYSA-N

C₂₄H₂₃F₅N₁₀O₃ — CID 129243158

About WRYNJYDHOCESPA-UHFFFAOYSA-N

WRYNJYDHOCESPA-UHFFFAOYSA-N (PubChem CID 129243158) has the molecular formula C₂₄H₂₃F₅N₁₀O₃ and a molecular weight of 594.51 g/mol. Its IUPAC name is ethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate.

Molecular Properties

• Compound Name: WRYNJYDHOCESPA-UHFFFAOYSA-N
• PubChem CID: 129243158
• Molecular Formula: C₂₄H₂₃F₅N₁₀O₃
• Molecular Weight: 594.51 g/mol
• Exact Mass: 594.19
• IUPAC Name: ethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate
• SMILES: CCOC(=O)CCn1ncc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)n1
• InChI: InChI=1S/C24H23F5N10O3/c1-3-42-14(40)6-9-39-32-11-13(36-39)22(2)15-17(30)33-19(34-18(15)35-21(22)41)16-12-5-4-8-31-20(12)38(37-16)10-7-23(25,26)24(27,28)29/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H3,30,33,34,35,41)
• InChIKey: WRYNJYDHOCESPA-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 168.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.51
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of WRYNJYDHOCESPA-UHFFFAOYSA-N?

The IUPAC name of WRYNJYDHOCESPA-UHFFFAOYSA-N (CID 129243158) is ethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate.

What is the SMILES notation for WRYNJYDHOCESPA-UHFFFAOYSA-N?

The canonical SMILES for WRYNJYDHOCESPA-UHFFFAOYSA-N is CCOC(=O)CCn1ncc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)n1.

What is the InChIKey of WRYNJYDHOCESPA-UHFFFAOYSA-N?

The InChIKey is WRYNJYDHOCESPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N10O3/c1-3-42-14(40)6-9-39-32-11-13(36-39)22(2)15-17(30)33-19(34-18(15)35-21(22)41)16-12-5-4-8-31-20(12)38(37-16)10-7-23(25,26)24(27,28)29/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H3,30,33,34,35,41).

What are the key properties of WRYNJYDHOCESPA-UHFFFAOYSA-N?

WRYNJYDHOCESPA-UHFFFAOYSA-N has a molecular weight of 594.51 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for WRYNJYDHOCESPA-UHFFFAOYSA-N is sourced from PubChem (CID 129243158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129243158 — identifiers, structure, computed properties (public domain)

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