1-[6-chloro-2-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone

C22H16ClF2N3O2 — CID 158959452

IUPAC1-[6-chloro-2-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone
SMILESCc1[nH]nc2ncc(CC(=O)c3c(Cl)ccc(OCc4ccccc4F)c3F)cc12
InChIInChI=1S/C22H16ClF2N3O2/c1-12-15-8-13(10-26-22(15)28-27-12)9-18(29)20-16(23)6-7-19(21(20)25)30-11-14-4-2-3-5-17(14)24/h2-8,10H,9,11H2,1H3,(H,26,27,28)
InChIKeyJMKWKESHAZVMTH-UHFFFAOYSA-N
MW427.84 g/mol
LogP5.20
Rot. Bonds6

About 1-[6-chloro-2-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone

1-[6-chloro-2-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone (PubChem CID 158959452) has the molecular formula C22H16ClF2N3O2 and a molecular weight of 427.84 g/mol. Its IUPAC name is 1-[6-chloro-2-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name1-[6-chloro-2-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone
PubChem CID158959452
Molecular FormulaC22H16ClF2N3O2
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Name1-[6-chloro-2-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone
SMILESCc1[nH]nc2ncc(CC(=O)c3c(Cl)ccc(OCc4ccccc4F)c3F)cc12
InChIInChI=1S/C22H16ClF2N3O2/c1-12-15-8-13(10-26-22(15)28-27-12)9-18(29)20-16(23)6-7-19(21(20)25)30-11-14-4-2-3-5-17(14)24/h2-8,10H,9,11H2,1H3,(H,26,27,28)
InChIKeyJMKWKESHAZVMTH-UHFFFAOYSA-N
XLogP5.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.84
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-chloro-2-fluoro-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone
CID 148803015
1-(2,6-dichloro-3-phenylmethoxyphenyl)-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone
CID 157347910
1-[3-[(4-chlorophenyl)methoxy]-2-fluoro-6-methylphenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone
CID 158776686
6-chloro-2-fluoro-N-(3-methylsulfanyl-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-phenylmethoxybenzamide
CID 51002333
6-chloro-N-(3-ethoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-2-fluoro-3-phenylmethoxybenzamide
CID 51002335
2-chloro-4-[(2-fluorophenyl)methoxy]-5-methylpyridine
CID 83269019
5-ethyl-3-methyl-2H-pyrazolo[3,4-b]pyridine
CID 59824877
5-chloro-4-[(2-fluorophenyl)methoxy]-2-hydroxybenzoic acid
CID 91687279
6-chloro-2-fluoro-3-[(3-fluorophenyl)methoxy]-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 51002454
3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate
CID 8707056
2-bromo-4-chloro-1-[(2-fluorophenyl)methoxy]benzene
CID 146003855
3,5-dichloro-4-[(2-fluorophenyl)methoxy]-2,6-dimethylpyridine
CID 134064703

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone?
The IUPAC name of 1-[6-chloro-2-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone (CID 158959452) is 1-[6-chloro-2-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone.
What is the SMILES notation for 1-[6-chloro-2-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone?
The canonical SMILES for 1-[6-chloro-2-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone is Cc1[nH]nc2ncc(CC(=O)c3c(Cl)ccc(OCc4ccccc4F)c3F)cc12.
What is the InChIKey of 1-[6-chloro-2-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone?
The InChIKey is JMKWKESHAZVMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O2/c1-12-15-8-13(10-26-22(15)28-27-12)9-18(29)20-16(23)6-7-19(21(20)25)30-11-14-4-2-3-5-17(14)24/h2-8,10H,9,11H2,1H3,(H,26,27,28).
What are the key properties of 1-[6-chloro-2-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone?
1-[6-chloro-2-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone has a molecular weight of 427.84 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-fluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone is sourced from PubChem (CID 158959452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).