5-fluoro-2-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]aniline

C21H19FN4O3 — CID 155516484

IUPAC5-fluoro-2-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]aniline
SMILESCOc1cc(-c2[nH]nc3ncc(-c4ccc(F)cc4N)cc23)cc(OC)c1OC
InChIInChI=1S/C21H19FN4O3/c1-27-17-7-11(8-18(28-2)20(17)29-3)19-15-6-12(10-24-21(15)26-25-19)14-5-4-13(22)9-16(14)23/h4-10H,23H2,1-3H3,(H,24,25,26)
InChIKeyXXGDNXOPONRDOL-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.04
Rot. Bonds5

About 5-fluoro-2-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]aniline

5-fluoro-2-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]aniline (PubChem CID 155516484) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 5-fluoro-2-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]aniline
PubChem CID155516484
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name5-fluoro-2-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]aniline
SMILESCOc1cc(-c2[nH]nc3ncc(-c4ccc(F)cc4N)cc23)cc(OC)c1OC
InChIInChI=1S/C21H19FN4O3/c1-27-17-7-11(8-18(28-2)20(17)29-3)19-15-6-12(10-24-21(15)26-25-19)14-5-4-13(22)9-16(14)23/h4-10H,23H2,1-3H3,(H,24,25,26)
InChIKeyXXGDNXOPONRDOL-UHFFFAOYSA-N
XLogP4.04
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]aniline?
The IUPAC name of 5-fluoro-2-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]aniline (CID 155516484) is 5-fluoro-2-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]aniline.
What is the SMILES notation for 5-fluoro-2-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]aniline?
The canonical SMILES for 5-fluoro-2-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]aniline is COc1cc(-c2[nH]nc3ncc(-c4ccc(F)cc4N)cc23)cc(OC)c1OC.
What is the InChIKey of 5-fluoro-2-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]aniline?
The InChIKey is XXGDNXOPONRDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-27-17-7-11(8-18(28-2)20(17)29-3)19-15-6-12(10-24-21(15)26-25-19)14-5-4-13(22)9-16(14)23/h4-10H,23H2,1-3H3,(H,24,25,26).
What are the key properties of 5-fluoro-2-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]aniline?
5-fluoro-2-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]aniline has a molecular weight of 394.41 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]aniline is sourced from PubChem (CID 155516484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).