1-(4-benzylpiperidin-1-yl)-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone

C26H26F2N4O2 — CID 19499718

IUPAC1-(4-benzylpiperidin-1-yl)-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCC(Cc3ccccc3)CC2)c2nc(-c3ccco3)cc(C(F)F)c12
InChIInChI=1S/C26H26F2N4O2/c1-17-24-20(25(27)28)15-21(22-8-5-13-34-22)29-26(24)32(30-17)16-23(33)31-11-9-19(10-12-31)14-18-6-3-2-4-7-18/h2-8,13,15,19,25H,9-12,14,16H2,1H3
InChIKeySPYGANZZNNIMFQ-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.42
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone

1-(4-benzylpiperidin-1-yl)-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 19499718) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
PubChem CID19499718
Molecular FormulaC26H26F2N4O2
Molecular Weight464.52 g/mol
Exact Mass464.20
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCC(Cc3ccccc3)CC2)c2nc(-c3ccco3)cc(C(F)F)c12
InChIInChI=1S/C26H26F2N4O2/c1-17-24-20(25(27)28)15-21(22-8-5-13-34-22)29-26(24)32(30-17)16-23(33)31-11-9-19(10-12-31)14-18-6-3-2-4-7-18/h2-8,13,15,19,25H,9-12,14,16H2,1H3
InChIKeySPYGANZZNNIMFQ-UHFFFAOYSA-N
XLogP5.42
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 19499718) is 1-(4-benzylpiperidin-1-yl)-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone is Cc1nn(CC(=O)N2CCC(Cc3ccccc3)CC2)c2nc(-c3ccco3)cc(C(F)F)c12.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone?
The InChIKey is SPYGANZZNNIMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-17-24-20(25(27)28)15-21(22-8-5-13-34-22)29-26(24)32(30-17)16-23(33)31-11-9-19(10-12-31)14-18-6-3-2-4-7-18/h2-8,13,15,19,25H,9-12,14,16H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 464.52 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 19499718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).