(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C20H13BrF2N4OS — CID 136793593

IUPAC(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2nc3ccc(Br)cc3s2)c2c1[C@@H](c1cc(F)ccc1F)CC(=O)N2
InChIInChI=1S/C20H13BrF2N4OS/c1-9-18-13(12-7-11(22)3-4-14(12)23)8-17(28)25-19(18)27(26-9)20-24-15-5-2-10(21)6-16(15)29-20/h2-7,13H,8H2,1H3,(H,25,28)/t13-/m1/s1
InChIKeyFEHBYLVLEYQZTP-CYBMUJFWSA-N
MW475.32 g/mol
LogP5.31
Rot. Bonds2

About (4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136793593) has the molecular formula C20H13BrF2N4OS and a molecular weight of 475.32 g/mol. Its IUPAC name is (4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136793593
Molecular FormulaC20H13BrF2N4OS
Molecular Weight475.32 g/mol
Exact Mass474.00
IUPAC Name(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2nc3ccc(Br)cc3s2)c2c1[C@@H](c1cc(F)ccc1F)CC(=O)N2
InChIInChI=1S/C20H13BrF2N4OS/c1-9-18-13(12-7-11(22)3-4-14(12)23)8-17(28)25-19(18)27(26-9)20-24-15-5-2-10(21)6-16(15)29-20/h2-7,13H,8H2,1H3,(H,25,28)/t13-/m1/s1
InChIKeyFEHBYLVLEYQZTP-CYBMUJFWSA-N
XLogP5.31
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.32
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one 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

(4R)-4-(5-bromo-2-fluorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793759
(4R)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,6-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793876
(4R)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-6-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793598
(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-6-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793599
1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135876944
(4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871253
(4R)-4-(2-fluorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793559
4-[(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136793608
(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871240
(4R)-1-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871237
1-(1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823439
(4R)-1-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793714

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136793593) is (4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2nc3ccc(Br)cc3s2)c2c1[C@@H](c1cc(F)ccc1F)CC(=O)N2.
What is the InChIKey of (4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is FEHBYLVLEYQZTP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H13BrF2N4OS/c1-9-18-13(12-7-11(22)3-4-14(12)23)8-17(28)25-19(18)27(26-9)20-24-15-5-2-10(21)6-16(15)29-20/h2-7,13H,8H2,1H3,(H,25,28)/t13-/m1/s1.
What are the key properties of (4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 475.32 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136793593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).