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

C23H22FN7 — CID 155541201

IUPAC6-fluoro-5-[1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
SMILESCn1cc(-c2cnc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)nc2)cn1
InChIInChI=1S/C23H22FN7/c1-29-13-17(11-28-29)16-9-26-23(27-10-16)30-7-5-15(6-8-30)22-21-18(3-2-4-19(21)24)20-12-25-14-31(20)22/h2-4,9-15,22H,5-8H2,1H3
InChIKeyCXWRSQDVQMEABQ-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.70
Rot. Bonds3

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

6-fluoro-5-[1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (PubChem CID 155541201) has the molecular formula C23H22FN7 and a molecular weight of 415.48 g/mol. Its IUPAC name is 6-fluoro-5-[1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Name6-fluoro-5-[1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
PubChem CID155541201
Molecular FormulaC23H22FN7
Molecular Weight415.48 g/mol
Exact Mass415.19
IUPAC Name6-fluoro-5-[1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
SMILESCn1cc(-c2cnc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)nc2)cn1
InChIInChI=1S/C23H22FN7/c1-29-13-17(11-28-29)16-9-26-23(27-10-16)30-7-5-15(6-8-30)22-21-18(3-2-4-19(21)24)20-12-25-14-31(20)22/h2-4,9-15,22H,5-8H2,1H3
InChIKeyCXWRSQDVQMEABQ-UHFFFAOYSA-N
XLogP3.70
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The IUPAC name of 6-fluoro-5-[1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (CID 155541201) is 6-fluoro-5-[1-[5-(1-methylpyrazol-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-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The canonical SMILES for 6-fluoro-5-[1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is Cn1cc(-c2cnc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)nc2)cn1.
What is the InChIKey of 6-fluoro-5-[1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The InChIKey is CXWRSQDVQMEABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7/c1-29-13-17(11-28-29)16-9-26-23(27-10-16)30-7-5-15(6-8-30)22-21-18(3-2-4-19(21)24)20-12-25-14-31(20)22/h2-4,9-15,22H,5-8H2,1H3.
What are the key properties of 6-fluoro-5-[1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
6-fluoro-5-[1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole has a molecular weight of 415.48 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 155541201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).