CID 89021264

C23H17BF2N4O — CID 89021264

IUPAC—
SMILES[B]N(Cc1cnc(C)c(OCc2cccc(C#N)c2)c1C(F)F)c1ccc(C#N)cc1
InChIInChI=1S/C23H17BF2N4O/c1-15-22(31-14-18-4-2-3-17(9-18)11-28)21(23(25)26)19(12-29-15)13-30(24)20-7-5-16(10-27)6-8-20/h2-9,12,23H,13-14H2,1H3
InChIKeyOXTOUQVSXQMWJZ-UHFFFAOYSA-N
MW414.22 g/mol
LogP4.74
Rot. Bonds7

About CID 89021264

CID 89021264 (PubChem CID 89021264) has the molecular formula C23H17BF2N4O and a molecular weight of 414.22 g/mol.

Molecular Properties

Compound NameCID 89021264
PubChem CID89021264
Molecular FormulaC23H17BF2N4O
Molecular Weight414.22 g/mol
Exact Mass414.15
IUPAC Name—
SMILES[B]N(Cc1cnc(C)c(OCc2cccc(C#N)c2)c1C(F)F)c1ccc(C#N)cc1
InChIInChI=1S/C23H17BF2N4O/c1-15-22(31-14-18-4-2-3-17(9-18)11-28)21(23(25)26)19(12-29-15)13-30(24)20-7-5-16(10-27)6-8-20/h2-9,12,23H,13-14H2,1H3
InChIKeyOXTOUQVSXQMWJZ-UHFFFAOYSA-N
XLogP4.74
TPSA72.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 89021264 with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate
CID 68800103
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(1-fluoroethyl)-6-(fluoromethyl)-3-pyridinyl]methyl]carbamate
CID 58636860
3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
CID 58636772
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-6-(fluoromethyl)-4-methyl-3-pyridinyl]methyl]carbamate
CID 58636872
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4,6-bis(fluoromethyl)-3-pyridinyl]methyl]carbamate
CID 58636728
3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile
CID 43607862
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(fluoromethyl)-6-(phosphanylmethyl)-3-pyridinyl]methyl]carbamate;ethane
CID 143226450
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]methyl]carbamate
CID 68804287
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107691629
3-[(5-fluoro-2-pyridinyl)oxymethyl]benzonitrile
CID 126955115
3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile
CID 79888660

Frequently Asked Questions

What is the IUPAC name of CID 89021264?
The IUPAC name of CID 89021264 (CID 89021264) is not available.
What is the SMILES notation for CID 89021264?
The canonical SMILES for CID 89021264 is [B]N(Cc1cnc(C)c(OCc2cccc(C#N)c2)c1C(F)F)c1ccc(C#N)cc1.
What is the InChIKey of CID 89021264?
The InChIKey is OXTOUQVSXQMWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BF2N4O/c1-15-22(31-14-18-4-2-3-17(9-18)11-28)21(23(25)26)19(12-29-15)13-30(24)20-7-5-16(10-27)6-8-20/h2-9,12,23H,13-14H2,1H3.
What are the key properties of CID 89021264?
CID 89021264 has a molecular weight of 414.22 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89021264 is sourced from PubChem (CID 89021264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).