1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-one

C31H27F2N5O — CID 67013886

IUPAC1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-one
SMILESO=C1CCN(CCCn2cc3c(-c4ccc(F)cc4)c(-c4ccncc4)c(-c4ccc(F)cc4)nc3n2)CC1
InChIInChI=1S/C31H27F2N5O/c32-24-6-2-21(3-7-24)28-27-20-38(17-1-16-37-18-12-26(39)13-19-37)36-31(27)35-30(23-4-8-25(33)9-5-23)29(28)22-10-14-34-15-11-22/h2-11,14-15,20H,1,12-13,16-19H2
InChIKeyDJVHENRZMXTIGM-UHFFFAOYSA-N
MW523.59 g/mol
LogP6.16
Rot. Bonds7

About 1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-one

1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-one (PubChem CID 67013886) has the molecular formula C31H27F2N5O and a molecular weight of 523.59 g/mol. Its IUPAC name is 1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-one.

Molecular Properties

Compound Name1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-one
PubChem CID67013886
Molecular FormulaC31H27F2N5O
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC Name1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-one
SMILESO=C1CCN(CCCn2cc3c(-c4ccc(F)cc4)c(-c4ccncc4)c(-c4ccc(F)cc4)nc3n2)CC1
InChIInChI=1S/C31H27F2N5O/c32-24-6-2-21(3-7-24)28-27-20-38(17-1-16-37-18-12-26(39)13-19-37)36-31(27)35-30(23-4-8-25(33)9-5-23)29(28)22-10-14-34-15-11-22/h2-11,14-15,20H,1,12-13,16-19H2
InChIKeyDJVHENRZMXTIGM-UHFFFAOYSA-N
XLogP6.16
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-one?
The IUPAC name of 1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-one (CID 67013886) is 1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-one.
What is the SMILES notation for 1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-one?
The canonical SMILES for 1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-one is O=C1CCN(CCCn2cc3c(-c4ccc(F)cc4)c(-c4ccncc4)c(-c4ccc(F)cc4)nc3n2)CC1.
What is the InChIKey of 1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-one?
The InChIKey is DJVHENRZMXTIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N5O/c32-24-6-2-21(3-7-24)28-27-20-38(17-1-16-37-18-12-26(39)13-19-37)36-31(27)35-30(23-4-8-25(33)9-5-23)29(28)22-10-14-34-15-11-22/h2-11,14-15,20H,1,12-13,16-19H2.
What are the key properties of 1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-one?
1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-one has a molecular weight of 523.59 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-one is sourced from PubChem (CID 67013886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).