3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-2H-pyrazolo[3,4-b]pyridine

C23H23FN4OS — CID 121241444

IUPAC3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1c(F)cccc1-c1[nH]nc2ncc(-c3ccc(CN4CCCCC4)s3)cc12
InChIInChI=1S/C23H23FN4OS/c1-29-22-17(6-5-7-19(22)24)21-18-12-15(13-25-23(18)27-26-21)20-9-8-16(30-20)14-28-10-3-2-4-11-28/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,25,26,27)
InChIKeyFXCLKIWNXGVMJE-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.49
Rot. Bonds5

About 3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-2H-pyrazolo[3,4-b]pyridine

3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 121241444) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID121241444
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Name3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1c(F)cccc1-c1[nH]nc2ncc(-c3ccc(CN4CCCCC4)s3)cc12
InChIInChI=1S/C23H23FN4OS/c1-29-22-17(6-5-7-19(22)24)21-18-12-15(13-25-23(18)27-26-21)20-9-8-16(30-20)14-28-10-3-2-4-11-28/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,25,26,27)
InChIKeyFXCLKIWNXGVMJE-UHFFFAOYSA-N
XLogP5.49
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-2H-pyrazolo[3,4-b]pyridine (CID 121241444) is 3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-2H-pyrazolo[3,4-b]pyridine is COc1c(F)cccc1-c1[nH]nc2ncc(-c3ccc(CN4CCCCC4)s3)cc12.
What is the InChIKey of 3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is FXCLKIWNXGVMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-29-22-17(6-5-7-19(22)24)21-18-12-15(13-25-23(18)27-26-21)20-9-8-16(30-20)14-28-10-3-2-4-11-28/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,25,26,27).
What are the key properties of 3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-2H-pyrazolo[3,4-b]pyridine?
3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 422.53 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 121241444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).