CID 170739650

C28H42BF3N3O2S — CID 170739650

IUPAC—
SMILESCC.CC1(c2ccc(Nc3ccc(C(F)(F)F)cc3)c([B]OC(C)(C)C(C)(C)S)c2)CCNC1=O.CNC
InChIInChI=1S/C24H29BF3N2O2S.C2H7N.C2H6/c1-21(2,22(3,4)33)32-25-18-14-16(23(5)12-13-29-20(23)31)8-11-19(18)30-17-9-6-15(7-10-17)24(26,27)28;1-3-2;1-2/h6-11,14,30,33H,12-13H2,1-5H3,(H,29,31);3H,1-2H3;1-2H3
InChIKeyPPJLRXBOBZADFW-UHFFFAOYSA-N
MW552.54 g/mol
LogP5.84
Rot. Bonds7

About CID 170739650

CID 170739650 (PubChem CID 170739650) has the molecular formula C28H42BF3N3O2S and a molecular weight of 552.54 g/mol.

Molecular Properties

Compound NameCID 170739650
PubChem CID170739650
Molecular FormulaC28H42BF3N3O2S
Molecular Weight552.54 g/mol
Exact Mass552.30
IUPAC Name—
SMILESCC.CC1(c2ccc(Nc3ccc(C(F)(F)F)cc3)c([B]OC(C)(C)C(C)(C)S)c2)CCNC1=O.CNC
InChIInChI=1S/C24H29BF3N2O2S.C2H7N.C2H6/c1-21(2,22(3,4)33)32-25-18-14-16(23(5)12-13-29-20(23)31)8-11-19(18)30-17-9-6-15(7-10-17)24(26,27)28;1-3-2;1-2/h6-11,14,30,33H,12-13H2,1-5H3,(H,29,31);3H,1-2H3;1-2H3
InChIKeyPPJLRXBOBZADFW-UHFFFAOYSA-N
XLogP5.84
TPSA62.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 170739650 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 170739650?
The IUPAC name of CID 170739650 (CID 170739650) is not available.
What is the SMILES notation for CID 170739650?
The canonical SMILES for CID 170739650 is CC.CC1(c2ccc(Nc3ccc(C(F)(F)F)cc3)c([B]OC(C)(C)C(C)(C)S)c2)CCNC1=O.CNC.
What is the InChIKey of CID 170739650?
The InChIKey is PPJLRXBOBZADFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BF3N2O2S.C2H7N.C2H6/c1-21(2,22(3,4)33)32-25-18-14-16(23(5)12-13-29-20(23)31)8-11-19(18)30-17-9-6-15(7-10-17)24(26,27)28;1-3-2;1-2/h6-11,14,30,33H,12-13H2,1-5H3,(H,29,31);3H,1-2H3;1-2H3.
What are the key properties of CID 170739650?
CID 170739650 has a molecular weight of 552.54 g/mol, XLogP of 5.84, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170739650 is sourced from PubChem (CID 170739650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).