(4R)-4-(5-bromo-2-fluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C21H17BrFN5O — CID 136793676

IUPAC(4R)-4-(5-bromo-2-fluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2nc3ccccc3n2C)c2c1[C@H](c1cc(Br)ccc1F)CC(=O)N2
InChIInChI=1S/C21H17BrFN5O/c1-11-19-14(13-9-12(22)7-8-15(13)23)10-18(29)25-20(19)28(26-11)21-24-16-5-3-4-6-17(16)27(21)2/h3-9,14H,10H2,1-2H3,(H,25,29)/t14-/m0/s1
InChIKeyYKQRWKJOVUMVNX-AWEZNQCLSA-N
MW454.30 g/mol
LogP4.44
Rot. Bonds2

About (4R)-4-(5-bromo-2-fluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4R)-4-(5-bromo-2-fluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136793676) has the molecular formula C21H17BrFN5O and a molecular weight of 454.30 g/mol. Its IUPAC name is (4R)-4-(5-bromo-2-fluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R)-4-(5-bromo-2-fluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136793676
Molecular FormulaC21H17BrFN5O
Molecular Weight454.30 g/mol
Exact Mass453.06
IUPAC Name(4R)-4-(5-bromo-2-fluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2nc3ccccc3n2C)c2c1[C@H](c1cc(Br)ccc1F)CC(=O)N2
InChIInChI=1S/C21H17BrFN5O/c1-11-19-14(13-9-12(22)7-8-15(13)23)10-18(29)25-20(19)28(26-11)21-24-16-5-3-4-6-17(16)27(21)2/h3-9,14H,10H2,1-2H3,(H,25,29)/t14-/m0/s1
InChIKeyYKQRWKJOVUMVNX-AWEZNQCLSA-N
XLogP4.44
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,5-difluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964896
(4R)-4-(2,5-difluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793670
(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
4-(5-bromo-2-fluorophenyl)-1-(6-chloropyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655055
(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
4-[(4S)-3-methyl-1-(1-methylbenzimidazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile
CID 136716304
(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
4-(2-fluorophenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 137207598
4-(2-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135584742
(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
(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
(6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
CID 135897689

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5-bromo-2-fluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4R)-4-(5-bromo-2-fluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136793676) is (4R)-4-(5-bromo-2-fluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4R)-4-(5-bromo-2-fluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R)-4-(5-bromo-2-fluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2nc3ccccc3n2C)c2c1[C@H](c1cc(Br)ccc1F)CC(=O)N2.
What is the InChIKey of (4R)-4-(5-bromo-2-fluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is YKQRWKJOVUMVNX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17BrFN5O/c1-11-19-14(13-9-12(22)7-8-15(13)23)10-18(29)25-20(19)28(26-11)21-24-16-5-3-4-6-17(16)27(21)2/h3-9,14H,10H2,1-2H3,(H,25,29)/t14-/m0/s1.
What are the key properties of (4R)-4-(5-bromo-2-fluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4R)-4-(5-bromo-2-fluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 454.30 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(5-bromo-2-fluorophenyl)-3-methyl-1-(1-methylbenzimidazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136793676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).