6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole

C25H23F2N5 — CID 122650581

IUPAC6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
SMILESCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2F)cn1
InChIInChI=1S/C25H23F2N5/c1-30-14-17(12-29-30)19-6-5-18(11-22(19)27)31-9-7-16(8-10-31)25-24-20(3-2-4-21(24)26)23-13-28-15-32(23)25/h2-6,11-16,25H,7-10H2,1H3
InChIKeyODBJBEMGFKUTHU-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.05
Rot. Bonds3

About 6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole

6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (PubChem CID 122650581) has the molecular formula C25H23F2N5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Name6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
PubChem CID122650581
Molecular FormulaC25H23F2N5
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
SMILESCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2F)cn1
InChIInChI=1S/C25H23F2N5/c1-30-14-17(12-29-30)19-6-5-18(11-22(19)27)31-9-7-16(8-10-31)25-24-20(3-2-4-21(24)26)23-13-28-15-32(23)25/h2-6,11-16,25H,7-10H2,1H3
InChIKeyODBJBEMGFKUTHU-UHFFFAOYSA-N
XLogP5.05
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The IUPAC name of 6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (CID 122650581) is 6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.
What is the SMILES notation for 6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The canonical SMILES for 6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2F)cn1.
What is the InChIKey of 6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The InChIKey is ODBJBEMGFKUTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5/c1-30-14-17(12-29-30)19-6-5-18(11-22(19)27)31-9-7-16(8-10-31)25-24-20(3-2-4-21(24)26)23-13-28-15-32(23)25/h2-6,11-16,25H,7-10H2,1H3.
What are the key properties of 6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole has a molecular weight of 431.49 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 122650581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).