2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]isoindole-1,3-dione

C33H21F2N5O2 — CID 67014776

IUPAC2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1cc2c(-c3ccc(F)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1
InChIInChI=1S/C33H21F2N5O2/c34-23-9-5-20(6-10-23)28-27-19-39(17-18-40-32(41)25-3-1-2-4-26(25)33(40)42)38-31(27)37-30(22-7-11-24(35)12-8-22)29(28)21-13-15-36-16-14-21/h1-16,19H,17-18H2
InChIKeyNDPTZYWQBKSPHE-UHFFFAOYSA-N
MW557.56 g/mol
LogP6.40
Rot. Bonds6

About 2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]isoindole-1,3-dione

2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 67014776) has the molecular formula C33H21F2N5O2 and a molecular weight of 557.56 g/mol. Its IUPAC name is 2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]isoindole-1,3-dione
PubChem CID67014776
Molecular FormulaC33H21F2N5O2
Molecular Weight557.56 g/mol
Exact Mass557.17
IUPAC Name2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1cc2c(-c3ccc(F)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1
InChIInChI=1S/C33H21F2N5O2/c34-23-9-5-20(6-10-23)28-27-19-39(17-18-40-32(41)25-3-1-2-4-26(25)33(40)42)38-31(27)37-30(22-7-11-24(35)12-8-22)29(28)21-13-15-36-16-14-21/h1-16,19H,17-18H2
InChIKeyNDPTZYWQBKSPHE-UHFFFAOYSA-N
XLogP6.40
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.56
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]isoindole-1,3-dione (CID 67014776) is 2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCn1cc2c(-c3ccc(F)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1.
What is the InChIKey of 2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is NDPTZYWQBKSPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F2N5O2/c34-23-9-5-20(6-10-23)28-27-19-39(17-18-40-32(41)25-3-1-2-4-26(25)33(40)42)38-31(27)37-30(22-7-11-24(35)12-8-22)29(28)21-13-15-36-16-14-21/h1-16,19H,17-18H2.
What are the key properties of 2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]isoindole-1,3-dione?
2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 557.56 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 67014776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).