CHEMBL4753881
C₂₂H₂₃ClN₆O·422.900 g/mol·CID 162654677
IUPAC: 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
Also known as: BDBM50553836
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
422.900g/mol
Exact Mass
422.162187Da
Monoisotopic Mass
422.162187Da
XLogP
4.4
Polar Surface Area
87.6Ų
Complexity
599
Formal Charge
0
H-Bond Donors
3
H-Bond Acceptors
3
Rotatable Bonds
5
Heavy Atoms
30
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 422.9 g/mol
MW ≤ 500
✓ 4.4
LogP ≤ 5
✓ 3
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C22H23ClN6O/c1-22(2,3)20-11-16(29(28-20)15-7-4-6-14(23)10-15)12-24-21(30)26-18-8-5-9-19-17(18)13-25-27-19/h4-11,13H,12H2,1-3H3,(H,25,27)(H2,24,26,30)