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

C25H24FN5 — CID 122650373

IUPAC(5S)-6-fluoro-5-[1-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
SMILESCn1cc(-c2ccc(N3CCC([C@H]4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1
InChIInChI=1S/C25H24FN5/c1-29-15-19(13-28-29)17-5-7-20(8-6-17)30-11-9-18(10-12-30)25-24-21(3-2-4-22(24)26)23-14-27-16-31(23)25/h2-8,13-16,18,25H,9-12H2,1H3/t25-/m0/s1
InChIKeyUJGQDAMZVUNFBQ-VWLOTQADSA-N
MW413.50 g/mol
LogP4.91
Rot. Bonds3

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

(5S)-6-fluoro-5-[1-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (PubChem CID 122650373) has the molecular formula C25H24FN5 and a molecular weight of 413.50 g/mol. Its IUPAC name is (5S)-6-fluoro-5-[1-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Name(5S)-6-fluoro-5-[1-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
PubChem CID122650373
Molecular FormulaC25H24FN5
Molecular Weight413.50 g/mol
Exact Mass413.20
IUPAC Name(5S)-6-fluoro-5-[1-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
SMILESCn1cc(-c2ccc(N3CCC([C@H]4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1
InChIInChI=1S/C25H24FN5/c1-29-15-19(13-28-29)17-5-7-20(8-6-17)30-11-9-18(10-12-30)25-24-21(3-2-4-22(24)26)23-14-27-16-31(23)25/h2-8,13-16,18,25H,9-12H2,1H3/t25-/m0/s1
InChIKeyUJGQDAMZVUNFBQ-VWLOTQADSA-N
XLogP4.91
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)benzimidazol-1-yl]propan-1-ol
CID 10361101
US10399985, Example 16
CID 118278207
6-[2-(6-methyl-pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-(3-pyrrolidin-1-yl-propyl)-1H-benzoimidazole
CID 10002593
1-methyl-6-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-1Hbenzoimidazole
CID 10064294
6-[2-(6-methyl-pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-(3-piperidin-1-yl-propyl)-1H-benzoimidazole
CID 10321041
1-methyl-6-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]benzimidazole
CID 10359218
N-(2,6-dimethylbenzyl)-2,3-dimethyl-6-(1H-pyrazol-1-yl)imidazo[1,2-a]pyridin-8-amine
CID 24890346
2-(4-(4-fluorophenyl)-5-(1H-indazol-5-yl)-1H-imidazol-1-yl)-N,N-dimethylethanamine
CID 25165279
5-(1-(1-benzylpyrrolidin-3-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)-1H-indazole
CID 25165482
8,9-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
CID 44344945
1,8,9-trimethyl-5-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
CID 44344946
Dimethyl-[3-[6-[2-(6-methyl-pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-benzoimidazol-1-yl]propyl] amine
CID 44408672

Frequently Asked Questions

What is the IUPAC name of (5S)-6-fluoro-5-[1-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The IUPAC name of (5S)-6-fluoro-5-[1-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (CID 122650373) is (5S)-6-fluoro-5-[1-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.
What is the SMILES notation for (5S)-6-fluoro-5-[1-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The canonical SMILES for (5S)-6-fluoro-5-[1-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is Cn1cc(-c2ccc(N3CCC([C@H]4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1.
What is the InChIKey of (5S)-6-fluoro-5-[1-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The InChIKey is UJGQDAMZVUNFBQ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24FN5/c1-29-15-19(13-28-29)17-5-7-20(8-6-17)30-11-9-18(10-12-30)25-24-21(3-2-4-22(24)26)23-14-27-16-31(23)25/h2-8,13-16,18,25H,9-12H2,1H3/t25-/m0/s1.
What are the key properties of (5S)-6-fluoro-5-[1-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
(5S)-6-fluoro-5-[1-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole has a molecular weight of 413.50 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-fluoro-5-[1-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 122650373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).