CID 169119506

C27H28B3F3N4O3S — CID 169119506

IUPAC—
SMILES[B]C([B])([B])N1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1
InChIInChI=1S/C27H28B3F3N4O3S/c1-40-25-16-20(41(2,38)39)8-9-23(25)34-12-4-5-19-15-21-22(6-3-7-24(21)37(19)17-26(31,32)33)35-18-10-13-36(14-11-18)27(28,29)30/h3,6-9,15-16,18,34-35H,10-14,17H2,1-2H3
InChIKeyJEHXOBLAEUMZJM-UHFFFAOYSA-N
MW578.04 g/mol
LogP3.07
Rot. Bonds8

About CID 169119506

CID 169119506 (PubChem CID 169119506) has the molecular formula C27H28B3F3N4O3S and a molecular weight of 578.04 g/mol.

Molecular Properties

Compound NameCID 169119506
PubChem CID169119506
Molecular FormulaC27H28B3F3N4O3S
Molecular Weight578.04 g/mol
Exact Mass578.21
IUPAC Name—
SMILES[B]C([B])([B])N1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1
InChIInChI=1S/C27H28B3F3N4O3S/c1-40-25-16-20(41(2,38)39)8-9-23(25)34-12-4-5-19-15-21-22(6-3-7-24(21)37(19)17-26(31,32)33)35-18-10-13-36(14-11-18)27(28,29)30/h3,6-9,15-16,18,34-35H,10-14,17H2,1-2H3
InChIKeyJEHXOBLAEUMZJM-UHFFFAOYSA-N
XLogP3.07
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.04
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 169119506?
The IUPAC name of CID 169119506 (CID 169119506) is not available.
What is the SMILES notation for CID 169119506?
The canonical SMILES for CID 169119506 is [B]C([B])([B])N1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1.
What is the InChIKey of CID 169119506?
The InChIKey is JEHXOBLAEUMZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28B3F3N4O3S/c1-40-25-16-20(41(2,38)39)8-9-23(25)34-12-4-5-19-15-21-22(6-3-7-24(21)37(19)17-26(31,32)33)35-18-10-13-36(14-11-18)27(28,29)30/h3,6-9,15-16,18,34-35H,10-14,17H2,1-2H3.
What are the key properties of CID 169119506?
CID 169119506 has a molecular weight of 578.04 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169119506 is sourced from PubChem (CID 169119506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).