CID 174037888

C28H34B3FN6O3S — CID 174037888

About CID 174037888

CID 174037888 (PubChem CID 174037888) has the molecular formula C28H34B3FN6O3S and a molecular weight of 586.12 g/mol.

Molecular Properties

• Compound Name: CID 174037888
• PubChem CID: 174037888
• Molecular Formula: C28H34B3FN6O3S
• Molecular Weight: 586.12 g/mol
• Exact Mass: 586.27
• IUPAC Name: —
• SMILES: [B]C([B])([B])O[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5C[C@H](CS(C)(=O)=O)[C@H]5C)c4cn3)n2)C[C@@H]1F
• InChI: InChI=1S/C28H34B3FN6O3S/c1-16(2)19-5-6-23(38-13-18(17(38)3)15-42(4,39)40)21-12-34-26(11-20(19)21)35-25-7-9-33-27(36-25)37-10-8-24(22(32)14-37)41-28(29,30)31/h5-7,9,11-12,16-18,22,24H,8,10,13-15H2,1-4H3,(H,33,34,35,36)/t17-,18-,22+,24-/m1/s1
• InChIKey: QSJQAEGJNWETKA-ITJSVJTHSA-N
• XLogP: 2.81
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.12
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174037888?

The IUPAC name of CID 174037888 (CID 174037888) is not available.

What is the SMILES notation for CID 174037888?

The canonical SMILES for CID 174037888 is [B]C([B])([B])O[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5C[C@H](CS(C)(=O)=O)[C@H]5C)c4cn3)n2)C[C@@H]1F.

What is the InChIKey of CID 174037888?

The InChIKey is QSJQAEGJNWETKA-ITJSVJTHSA-N. The full InChI is InChI=1S/C28H34B3FN6O3S/c1-16(2)19-5-6-23(38-13-18(17(38)3)15-42(4,39)40)21-12-34-26(11-20(19)21)35-25-7-9-33-27(36-25)37-10-8-24(22(32)14-37)41-28(29,30)31/h5-7,9,11-12,16-18,22,24H,8,10,13-15H2,1-4H3,(H,33,34,35,36)/t17-,18-,22+,24-/m1/s1.

What are the key properties of CID 174037888?

CID 174037888 has a molecular weight of 586.12 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174037888 is sourced from PubChem (CID 174037888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).