6-fluoro-5-[1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole

C26H26FN5 — CID 155542721

IUPAC6-fluoro-5-[1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
SMILESCc1cc(-c2cnn(C)c2)ccc1N1CCC(C2c3c(F)cccc3-c3cncn32)CC1
InChIInChI=1S/C26H26FN5/c1-17-12-19(20-13-29-30(2)15-20)6-7-23(17)31-10-8-18(9-11-31)26-25-21(4-3-5-22(25)27)24-14-28-16-32(24)26/h3-7,12-16,18,26H,8-11H2,1-2H3
InChIKeyRXSDNHQKAZYNHA-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.22
Rot. Bonds3

About 6-fluoro-5-[1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole

6-fluoro-5-[1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (PubChem CID 155542721) has the molecular formula C26H26FN5 and a molecular weight of 427.53 g/mol. Its IUPAC name is 6-fluoro-5-[1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Name6-fluoro-5-[1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
PubChem CID155542721
Molecular FormulaC26H26FN5
Molecular Weight427.53 g/mol
Exact Mass427.22
IUPAC Name6-fluoro-5-[1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
SMILESCc1cc(-c2cnn(C)c2)ccc1N1CCC(C2c3c(F)cccc3-c3cncn32)CC1
InChIInChI=1S/C26H26FN5/c1-17-12-19(20-13-29-30(2)15-20)6-7-23(17)31-10-8-18(9-11-31)26-25-21(4-3-5-22(25)27)24-14-28-16-32(24)26/h3-7,12-16,18,26H,8-11H2,1-2H3
InChIKeyRXSDNHQKAZYNHA-UHFFFAOYSA-N
XLogP5.22
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.22
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-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The IUPAC name of 6-fluoro-5-[1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (CID 155542721) is 6-fluoro-5-[1-[2-methyl-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-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The canonical SMILES for 6-fluoro-5-[1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is Cc1cc(-c2cnn(C)c2)ccc1N1CCC(C2c3c(F)cccc3-c3cncn32)CC1.
What is the InChIKey of 6-fluoro-5-[1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The InChIKey is RXSDNHQKAZYNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5/c1-17-12-19(20-13-29-30(2)15-20)6-7-23(17)31-10-8-18(9-11-31)26-25-21(4-3-5-22(25)27)24-14-28-16-32(24)26/h3-7,12-16,18,26H,8-11H2,1-2H3.
What are the key properties of 6-fluoro-5-[1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
6-fluoro-5-[1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole has a molecular weight of 427.53 g/mol, XLogP of 5.22, 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-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 155542721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).