5-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine

C24H23FN4O — CID 59836061

IUPAC5-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3ccc(F)c(CN4CCCC4)c3)cc12
InChIInChI=1S/C24H23FN4O/c1-30-22-7-3-2-6-19(22)23-20-13-17(14-26-24(20)28-27-23)16-8-9-21(25)18(12-16)15-29-10-4-5-11-29/h2-3,6-9,12-14H,4-5,10-11,15H2,1H3,(H,26,27,28)
InChIKeyTUVGLOTZQRNLJY-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.04
Rot. Bonds5

About 5-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine

5-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 59836061) has the molecular formula C24H23FN4O and a molecular weight of 402.47 g/mol. Its IUPAC name is 5-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine
PubChem CID59836061
Molecular FormulaC24H23FN4O
Molecular Weight402.47 g/mol
Exact Mass402.19
IUPAC Name5-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3ccc(F)c(CN4CCCC4)c3)cc12
InChIInChI=1S/C24H23FN4O/c1-30-22-7-3-2-6-19(22)23-20-13-17(14-26-24(20)28-27-23)16-8-9-21(25)18(12-16)15-29-10-4-5-11-29/h2-3,6-9,12-14H,4-5,10-11,15H2,1H3,(H,26,27,28)
InChIKeyTUVGLOTZQRNLJY-UHFFFAOYSA-N
XLogP5.04
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine (CID 59836061) is 5-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine is COc1ccccc1-c1[nH]nc2ncc(-c3ccc(F)c(CN4CCCC4)c3)cc12.
What is the InChIKey of 5-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is TUVGLOTZQRNLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O/c1-30-22-7-3-2-6-19(22)23-20-13-17(14-26-24(20)28-27-23)16-8-9-21(25)18(12-16)15-29-10-4-5-11-29/h2-3,6-9,12-14H,4-5,10-11,15H2,1H3,(H,26,27,28).
What are the key properties of 5-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine?
5-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 402.47 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 59836061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).