6-fluoro-5-[1-[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole

C27H28FN7O — CID 122650388

IUPAC6-fluoro-5-[1-[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
SMILESFc1cccc2c1C(C1CCN(c3ncc(-c4cnn(C5CCOCC5)c4)cn3)CC1)n1cncc1-2
InChIInChI=1S/C27H28FN7O/c28-23-3-1-2-22-24-15-29-17-34(24)26(25(22)23)18-4-8-33(9-5-18)27-30-12-19(13-31-27)20-14-32-35(16-20)21-6-10-36-11-7-21/h1-3,12-18,21,26H,4-11H2
InChIKeyWQSSRYPFPVHJIY-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.51
Rot. Bonds4

About 6-fluoro-5-[1-[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole

6-fluoro-5-[1-[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (PubChem CID 122650388) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is 6-fluoro-5-[1-[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Name6-fluoro-5-[1-[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
PubChem CID122650388
Molecular FormulaC27H28FN7O
Molecular Weight485.57 g/mol
Exact Mass485.23
IUPAC Name6-fluoro-5-[1-[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
SMILESFc1cccc2c1C(C1CCN(c3ncc(-c4cnn(C5CCOCC5)c4)cn3)CC1)n1cncc1-2
InChIInChI=1S/C27H28FN7O/c28-23-3-1-2-22-24-15-29-17-34(24)26(25(22)23)18-4-8-33(9-5-18)27-30-12-19(13-31-27)20-14-32-35(16-20)21-6-10-36-11-7-21/h1-3,12-18,21,26H,4-11H2
InChIKeyWQSSRYPFPVHJIY-UHFFFAOYSA-N
XLogP4.51
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[1-[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The IUPAC name of 6-fluoro-5-[1-[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (CID 122650388) is 6-fluoro-5-[1-[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.
What is the SMILES notation for 6-fluoro-5-[1-[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The canonical SMILES for 6-fluoro-5-[1-[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is Fc1cccc2c1C(C1CCN(c3ncc(-c4cnn(C5CCOCC5)c4)cn3)CC1)n1cncc1-2.
What is the InChIKey of 6-fluoro-5-[1-[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The InChIKey is WQSSRYPFPVHJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O/c28-23-3-1-2-22-24-15-29-17-34(24)26(25(22)23)18-4-8-33(9-5-18)27-30-12-19(13-31-27)20-14-32-35(16-20)21-6-10-36-11-7-21/h1-3,12-18,21,26H,4-11H2.
What are the key properties of 6-fluoro-5-[1-[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
6-fluoro-5-[1-[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole has a molecular weight of 485.57 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[1-[5-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 122650388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).