SCHEMBL2301676
C₂₂H₂₃ClN₆O·422.900 g/mol·CID 46188600
IUPAC: 2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
Also known as: CHEMBL3589147
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
422.900g/mol
Exact Mass
422.162187Da
Monoisotopic Mass
422.162187Da
XLogP
3.1
Polar Surface Area
57.5Ų
Complexity
627
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
5
Rotatable Bonds
4
Heavy Atoms
30
Stereo Centers
1
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 422.9 g/mol
MW ≤ 500
✓ 3.1
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 5
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C22H23ClN6O/c1-26(2)19-9-10-27(14-19)20-8-7-18(11-24-20)28-12-15-13-29(25-21(15)22(28)30)17-5-3-16(23)4-6-17/h3-8,11,13,19H,9-10,12,14H2,1-2H3/t19-/m0/s1
Isomers8 compounds with formula C₂₂H₂₃ClN₆O
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961 · 422.9 g/mol
3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2-chlorophenyl)pyridine-2-carboxamide
CID 68187478 · 422.9 g/mol
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
CID 162654677 · 422.9 g/mol
1-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone
CID 10345610 · 422.9 g/mol
N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118054978 · 422.9 g/mol
8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 118395090 · 422.9 g/mol
[5-butyl-4-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-yl]methanol
CID 70684421 · 422.9 g/mol
6-[[(1R,2S)-2-aminocyclohexyl]amino]-8-[(3-chloro-1H-indol-7-yl)amino]-2H-2,7-naphthyridin-1-one
CID 90656286 · 422.9 g/mol