BHZVRJOPNWFCGP-UHFFFAOYSA-N

C₁₇H₂₅BrF₂N₂O₅SSi — CID 156717973

About BHZVRJOPNWFCGP-UHFFFAOYSA-N

BHZVRJOPNWFCGP-UHFFFAOYSA-N (PubChem CID 156717973) has the molecular formula C₁₇H₂₅BrF₂N₂O₅SSi and a molecular weight of 515.45 g/mol. Its IUPAC name is [3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate.

Molecular Properties

• Compound Name: BHZVRJOPNWFCGP-UHFFFAOYSA-N
• PubChem CID: 156717973
• Molecular Formula: C₁₇H₂₅BrF₂N₂O₅SSi
• Molecular Weight: 515.45 g/mol
• Exact Mass: 514.04
• IUPAC Name: [3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate
• SMILES: C[Si](C)(C)CCOCn1ccc2cc(Br)c(OC(F)(F)CCOS(C)(=O)=O)nc21
• InChI: InChI=1S/C17H25BrF2N2O5SSi/c1-28(23,24)26-8-6-17(19,20)27-16-14(18)11-13-5-7-22(15(13)21-16)12-25-9-10-29(2,3)4/h5,7,11H,6,8-10,12H2,1-4H3
• InChIKey: BHZVRJOPNWFCGP-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 79.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.45
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of BHZVRJOPNWFCGP-UHFFFAOYSA-N (CID 156717973) is [3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate.

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

The canonical SMILES for BHZVRJOPNWFCGP-UHFFFAOYSA-N is C[Si](C)(C)CCOCn1ccc2cc(Br)c(OC(F)(F)CCOS(C)(=O)=O)nc21.

What is the InChIKey of BHZVRJOPNWFCGP-UHFFFAOYSA-N?

The InChIKey is BHZVRJOPNWFCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrF2N2O5SSi/c1-28(23,24)26-8-6-17(19,20)27-16-14(18)11-13-5-7-22(15(13)21-16)12-25-9-10-29(2,3)4/h5,7,11H,6,8-10,12H2,1-4H3.

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

BHZVRJOPNWFCGP-UHFFFAOYSA-N has a molecular weight of 515.45 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for BHZVRJOPNWFCGP-UHFFFAOYSA-N is sourced from PubChem (CID 156717973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156717973 — identifiers, structure, computed properties (public domain)

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