3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-b]pyridine

C22H22F2N6O — CID 121241474

IUPAC3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1[nH]nc2ncc(-c3cnn(C4CCN(C)CC4)c3)cc12
InChIInChI=1S/C22H22F2N6O/c1-29-5-3-16(4-6-29)30-12-14(11-26-30)13-7-18-20(27-28-22(18)25-10-13)17-8-15(23)9-19(24)21(17)31-2/h7-12,16H,3-6H2,1-2H3,(H,25,27,28)
InChIKeyZBYDCSKIOREYJU-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.04
Rot. Bonds4

About 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-b]pyridine

3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 121241474) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID121241474
Molecular FormulaC22H22F2N6O
Molecular Weight424.46 g/mol
Exact Mass424.18
IUPAC Name3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1[nH]nc2ncc(-c3cnn(C4CCN(C)CC4)c3)cc12
InChIInChI=1S/C22H22F2N6O/c1-29-5-3-16(4-6-29)30-12-14(11-26-30)13-7-18-20(27-28-22(18)25-10-13)17-8-15(23)9-19(24)21(17)31-2/h7-12,16H,3-6H2,1-2H3,(H,25,27,28)
InChIKeyZBYDCSKIOREYJU-UHFFFAOYSA-N
XLogP4.04
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-b]pyridine (CID 121241474) is 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-b]pyridine is COc1c(F)cc(F)cc1-c1[nH]nc2ncc(-c3cnn(C4CCN(C)CC4)c3)cc12.
What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is ZBYDCSKIOREYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O/c1-29-5-3-16(4-6-29)30-12-14(11-26-30)13-7-18-20(27-28-22(18)25-10-13)17-8-15(23)9-19(24)21(17)31-2/h7-12,16H,3-6H2,1-2H3,(H,25,27,28).
What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-b]pyridine?
3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 424.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 121241474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).