CID 170582211

C₂₆H₂₁BBrFN₄O₆S — CID 170582211

About CID 170582211

CID 170582211 (PubChem CID 170582211) has the molecular formula C₂₆H₂₁BBrFN₄O₆S and a molecular weight of 627.26 g/mol.

Molecular Properties

• Compound Name: CID 170582211
• PubChem CID: 170582211
• Molecular Formula: C₂₆H₂₁BBrFN₄O₆S
• Molecular Weight: 627.26 g/mol
• Exact Mass: 626.04
• IUPAC Name: —
• SMILES: [B]C(O)(O)c1ccc(-c2ccc3cnc(CNC(=O)c4cc(Br)c5c(c4)S(=O)C(F)COC5)cc3n2)c(OC)n1
• InChI: InChI=1S/C26H21BBrFN4O6S/c1-38-25-16(3-5-22(33-25)26(27,35)36)19-4-2-13-9-30-15(8-20(13)32-19)10-31-24(34)14-6-18(28)17-11-39-12-23(29)40(37)21(17)7-14/h2-9,23,35-36H,10-12H2,1H3,(H,31,34)
• InChIKey: UGMWVLLHPBUNIL-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 143.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.26
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 170582211?

The IUPAC name of CID 170582211 (CID 170582211) is not available.

What is the SMILES notation for CID 170582211?

The canonical SMILES for CID 170582211 is [B]C(O)(O)c1ccc(-c2ccc3cnc(CNC(=O)c4cc(Br)c5c(c4)S(=O)C(F)COC5)cc3n2)c(OC)n1.

What is the InChIKey of CID 170582211?

The InChIKey is UGMWVLLHPBUNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BBrFN4O6S/c1-38-25-16(3-5-22(33-25)26(27,35)36)19-4-2-13-9-30-15(8-20(13)32-19)10-31-24(34)14-6-18(28)17-11-39-12-23(29)40(37)21(17)7-14/h2-9,23,35-36H,10-12H2,1H3,(H,31,34).

What are the key properties of CID 170582211?

CID 170582211 has a molecular weight of 627.26 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170582211 is sourced from PubChem (CID 170582211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170582211 — identifiers, structure, computed properties (public domain)

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