CID 176919838

C17H19BF3N5O2S — CID 176919838

IUPAC—
SMILES[B]C(O)(O)n1ccc(CN2CC3(C2)CN(Sc2ccc(C(F)(F)F)nc2C)C3)n1
InChIInChI=1S/C17H19BF3N5O2S/c1-11-13(2-3-14(22-11)16(19,20)21)29-25-9-15(10-25)7-24(8-15)6-12-4-5-26(23-12)17(18,27)28/h2-5,27-28H,6-10H2,1H3
InChIKeyDHXKOUFLCDDTHU-UHFFFAOYSA-N
MW425.25 g/mol
LogP1.15
Rot. Bonds5

About CID 176919838

CID 176919838 (PubChem CID 176919838) has the molecular formula C17H19BF3N5O2S and a molecular weight of 425.25 g/mol.

Molecular Properties

Compound NameCID 176919838
PubChem CID176919838
Molecular FormulaC17H19BF3N5O2S
Molecular Weight425.25 g/mol
Exact Mass425.13
IUPAC Name—
SMILES[B]C(O)(O)n1ccc(CN2CC3(C2)CN(Sc2ccc(C(F)(F)F)nc2C)C3)n1
InChIInChI=1S/C17H19BF3N5O2S/c1-11-13(2-3-14(22-11)16(19,20)21)29-25-9-15(10-25)7-24(8-15)6-12-4-5-26(23-12)17(18,27)28/h2-5,27-28H,6-10H2,1H3
InChIKeyDHXKOUFLCDDTHU-UHFFFAOYSA-N
XLogP1.15
TPSA77.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.25
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 176919838 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 176919838?
The IUPAC name of CID 176919838 (CID 176919838) is not available.
What is the SMILES notation for CID 176919838?
The canonical SMILES for CID 176919838 is [B]C(O)(O)n1ccc(CN2CC3(C2)CN(Sc2ccc(C(F)(F)F)nc2C)C3)n1.
What is the InChIKey of CID 176919838?
The InChIKey is DHXKOUFLCDDTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BF3N5O2S/c1-11-13(2-3-14(22-11)16(19,20)21)29-25-9-15(10-25)7-24(8-15)6-12-4-5-26(23-12)17(18,27)28/h2-5,27-28H,6-10H2,1H3.
What are the key properties of CID 176919838?
CID 176919838 has a molecular weight of 425.25 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176919838 is sourced from PubChem (CID 176919838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).