3-(furan-2-yl)-6-(2-methylfuran-3-yl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride

C27H24ClN5O2 — CID 160922369

IUPAC3-(furan-2-yl)-6-(2-methylfuran-3-yl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
SMILESCc1occc1-c1nc2n[nH]c(-c3ccco3)c2c(-c2ccc(N3CCCCC3)cc2)c1C#N.Cl
InChIInChI=1S/C27H23N5O2.ClH/c1-17-20(11-15-33-17)25-21(16-28)23(18-7-9-19(10-8-18)32-12-3-2-4-13-32)24-26(22-6-5-14-34-22)30-31-27(24)29-25;/h5-11,14-15H,2-4,12-13H2,1H3,(H,29,30,31);1H
InChIKeyQTRGOMZPCTWWAX-UHFFFAOYSA-N
MW485.98 g/mol
LogP6.74
Rot. Bonds4

About 3-(furan-2-yl)-6-(2-methylfuran-3-yl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride

3-(furan-2-yl)-6-(2-methylfuran-3-yl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride (PubChem CID 160922369) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 3-(furan-2-yl)-6-(2-methylfuran-3-yl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3-(furan-2-yl)-6-(2-methylfuran-3-yl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
PubChem CID160922369
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC Name3-(furan-2-yl)-6-(2-methylfuran-3-yl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
SMILESCc1occc1-c1nc2n[nH]c(-c3ccco3)c2c(-c2ccc(N3CCCCC3)cc2)c1C#N.Cl
InChIInChI=1S/C27H23N5O2.ClH/c1-17-20(11-15-33-17)25-21(16-28)23(18-7-9-19(10-8-18)32-12-3-2-4-13-32)24-26(22-6-5-14-34-22)30-31-27(24)29-25;/h5-11,14-15H,2-4,12-13H2,1H3,(H,29,30,31);1H
InChIKeyQTRGOMZPCTWWAX-UHFFFAOYSA-N
XLogP6.74
TPSA94.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.98
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-6-(2-methylfuran-3-yl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?
The IUPAC name of 3-(furan-2-yl)-6-(2-methylfuran-3-yl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride (CID 160922369) is 3-(furan-2-yl)-6-(2-methylfuran-3-yl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride.
What is the SMILES notation for 3-(furan-2-yl)-6-(2-methylfuran-3-yl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?
The canonical SMILES for 3-(furan-2-yl)-6-(2-methylfuran-3-yl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride is Cc1occc1-c1nc2n[nH]c(-c3ccco3)c2c(-c2ccc(N3CCCCC3)cc2)c1C#N.Cl.
What is the InChIKey of 3-(furan-2-yl)-6-(2-methylfuran-3-yl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?
The InChIKey is QTRGOMZPCTWWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2.ClH/c1-17-20(11-15-33-17)25-21(16-28)23(18-7-9-19(10-8-18)32-12-3-2-4-13-32)24-26(22-6-5-14-34-22)30-31-27(24)29-25;/h5-11,14-15H,2-4,12-13H2,1H3,(H,29,30,31);1H.
What are the key properties of 3-(furan-2-yl)-6-(2-methylfuran-3-yl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride?
3-(furan-2-yl)-6-(2-methylfuran-3-yl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride has a molecular weight of 485.98 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-6-(2-methylfuran-3-yl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride is sourced from PubChem (CID 160922369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).