CID 171507537

C17H9B2ClF7N5O5 — CID 171507537

IUPAC—
SMILES[B]C1(O)NC(=O)N(c2nc(C(F)(F)F)cc(C(F)(F)F)c2OC(=O)N(C)c2ccc(F)c(Cl)n2)C1([B])O
InChIInChI=1S/C17H9B2ClF7N5O5/c1-31(8-3-2-6(21)10(20)29-8)13(34)37-9-5(14(22,23)24)4-7(15(25,26)27)28-11(9)32-12(33)30-16(18,35)17(32,19)36/h2-4,35-36H,1H3,(H,30,33)
InChIKeyXDUZTGQUWDIZEC-UHFFFAOYSA-N
MW553.35 g/mol
LogP2.10
Rot. Bonds3

About CID 171507537

CID 171507537 (PubChem CID 171507537) has the molecular formula C17H9B2ClF7N5O5 and a molecular weight of 553.35 g/mol.

Molecular Properties

Compound NameCID 171507537
PubChem CID171507537
Molecular FormulaC17H9B2ClF7N5O5
Molecular Weight553.35 g/mol
Exact Mass553.04
IUPAC Name—
SMILES[B]C1(O)NC(=O)N(c2nc(C(F)(F)F)cc(C(F)(F)F)c2OC(=O)N(C)c2ccc(F)c(Cl)n2)C1([B])O
InChIInChI=1S/C17H9B2ClF7N5O5/c1-31(8-3-2-6(21)10(20)29-8)13(34)37-9-5(14(22,23)24)4-7(15(25,26)27)28-11(9)32-12(33)30-16(18,35)17(32,19)36/h2-4,35-36H,1H3,(H,30,33)
InChIKeyXDUZTGQUWDIZEC-UHFFFAOYSA-N
XLogP2.10
TPSA128.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.35
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171507537?
The IUPAC name of CID 171507537 (CID 171507537) is not available.
What is the SMILES notation for CID 171507537?
The canonical SMILES for CID 171507537 is [B]C1(O)NC(=O)N(c2nc(C(F)(F)F)cc(C(F)(F)F)c2OC(=O)N(C)c2ccc(F)c(Cl)n2)C1([B])O.
What is the InChIKey of CID 171507537?
The InChIKey is XDUZTGQUWDIZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9B2ClF7N5O5/c1-31(8-3-2-6(21)10(20)29-8)13(34)37-9-5(14(22,23)24)4-7(15(25,26)27)28-11(9)32-12(33)30-16(18,35)17(32,19)36/h2-4,35-36H,1H3,(H,30,33).
What are the key properties of CID 171507537?
CID 171507537 has a molecular weight of 553.35 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171507537 is sourced from PubChem (CID 171507537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).