CID 176572836

C16H10BF5N4O2S — CID 176572836

IUPAC—
SMILES[B]c1nnc(CN2C(=O)N(C(c3ccc(F)cc3F)C(F)(F)F)C(=O)C23CC3)s1
InChIInChI=1S/C16H10BF5N4O2S/c17-13-24-23-10(29-13)6-25-14(28)26(12(27)15(25)3-4-15)11(16(20,21)22)8-2-1-7(18)5-9(8)19/h1-2,5,11H,3-4,6H2
InChIKeyHGLOGWDYFPXKMS-UHFFFAOYSA-N
MW428.15 g/mol
LogP2.21
Rot. Bonds4

About CID 176572836

CID 176572836 (PubChem CID 176572836) has the molecular formula C16H10BF5N4O2S and a molecular weight of 428.15 g/mol.

Molecular Properties

Compound NameCID 176572836
PubChem CID176572836
Molecular FormulaC16H10BF5N4O2S
Molecular Weight428.15 g/mol
Exact Mass428.05
IUPAC Name—
SMILES[B]c1nnc(CN2C(=O)N(C(c3ccc(F)cc3F)C(F)(F)F)C(=O)C23CC3)s1
InChIInChI=1S/C16H10BF5N4O2S/c17-13-24-23-10(29-13)6-25-14(28)26(12(27)15(25)3-4-15)11(16(20,21)22)8-2-1-7(18)5-9(8)19/h1-2,5,11H,3-4,6H2
InChIKeyHGLOGWDYFPXKMS-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.15
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176572836?
The IUPAC name of CID 176572836 (CID 176572836) is not available.
What is the SMILES notation for CID 176572836?
The canonical SMILES for CID 176572836 is [B]c1nnc(CN2C(=O)N(C(c3ccc(F)cc3F)C(F)(F)F)C(=O)C23CC3)s1.
What is the InChIKey of CID 176572836?
The InChIKey is HGLOGWDYFPXKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BF5N4O2S/c17-13-24-23-10(29-13)6-25-14(28)26(12(27)15(25)3-4-15)11(16(20,21)22)8-2-1-7(18)5-9(8)19/h1-2,5,11H,3-4,6H2.
What are the key properties of CID 176572836?
CID 176572836 has a molecular weight of 428.15 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176572836 is sourced from PubChem (CID 176572836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).