3-[3-(4-fluoro-2-propoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide

C24H23FN4O2 — CID 25144356

IUPAC3-[3-(4-fluoro-2-propoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCCCOc1cc(F)ccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C24H23FN4O2/c1-4-10-31-21-13-18(25)8-9-19(21)22-20-12-17(14-26-23(20)28-27-22)15-6-5-7-16(11-15)24(30)29(2)3/h5-9,11-14H,4,10H2,1-3H3,(H,26,27,28)
InChIKeyVROKWLILBWQMBD-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.92
Rot. Bonds6

About 3-[3-(4-fluoro-2-propoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide

3-[3-(4-fluoro-2-propoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 25144356) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is 3-[3-(4-fluoro-2-propoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-(4-fluoro-2-propoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
PubChem CID25144356
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name3-[3-(4-fluoro-2-propoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCCCOc1cc(F)ccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C24H23FN4O2/c1-4-10-31-21-13-18(25)8-9-19(21)22-20-12-17(14-26-23(20)28-27-22)15-6-5-7-16(11-15)24(30)29(2)3/h5-9,11-14H,4,10H2,1-3H3,(H,26,27,28)
InChIKeyVROKWLILBWQMBD-UHFFFAOYSA-N
XLogP4.92
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluoro-2-propoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-(4-fluoro-2-propoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 25144356) is 3-[3-(4-fluoro-2-propoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-(4-fluoro-2-propoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-(4-fluoro-2-propoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide is CCCOc1cc(F)ccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 3-[3-(4-fluoro-2-propoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The InChIKey is VROKWLILBWQMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-4-10-31-21-13-18(25)8-9-19(21)22-20-12-17(14-26-23(20)28-27-22)15-6-5-7-16(11-15)24(30)29(2)3/h5-9,11-14H,4,10H2,1-3H3,(H,26,27,28).
What are the key properties of 3-[3-(4-fluoro-2-propoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide?
3-[3-(4-fluoro-2-propoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 418.47 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluoro-2-propoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25144356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).