6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;tris(6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);bis(2,2,2-trifluoroacetic acid)

C76H72F10N18O4 — CID 161152638

IUPAC6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;tris(6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc2c1C(C1CCN(c3ncccn3)CC1)n1cncc1-2.Fc1cccc2c1C(C1CCN(c3ncccn3)CC1)n1cncc1-2.Fc1cccc2c1C(C1CCN(c3ncccn3)CC1)n1cncc1-2.Fc1cccc2c1C(C1CCNCC1)n1cncc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/3C19H18FN5.C15H16FN3.2C2HF3O2/c3*20-15-4-1-3-14-16-11-21-12-25(16)18(17(14)15)13-5-9-24(10-6-13)19-22-7-2-8-23-19;16-12-3-1-2-11-13-8-18-9-19(13)15(14(11)12)10-4-6-17-7-5-10;2*3-2(4,5)1(6)7/h3*1-4,7-8,11-13,18H,5-6,9-10H2;1-3,8-10,15,17H,4-7H2;2*(H,6,7)
InChIKeyFBJUJDRUVPYHAB-UHFFFAOYSA-N
MW1491.51 g/mol
LogP13.75
Rot. Bonds7

About 6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;tris(6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);bis(2,2,2-trifluoroacetic acid)

6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;tris(6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);bis(2,2,2-trifluoroacetic acid) (PubChem CID 161152638) has the molecular formula C76H72F10N18O4 and a molecular weight of 1491.51 g/mol. Its IUPAC name is 6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;tris(6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;tris(6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);bis(2,2,2-trifluoroacetic acid)
PubChem CID161152638
Molecular FormulaC76H72F10N18O4
Molecular Weight1491.51 g/mol
Exact Mass1490.58
IUPAC Name6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;tris(6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc2c1C(C1CCN(c3ncccn3)CC1)n1cncc1-2.Fc1cccc2c1C(C1CCN(c3ncccn3)CC1)n1cncc1-2.Fc1cccc2c1C(C1CCN(c3ncccn3)CC1)n1cncc1-2.Fc1cccc2c1C(C1CCNCC1)n1cncc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/3C19H18FN5.C15H16FN3.2C2HF3O2/c3*20-15-4-1-3-14-16-11-21-12-25(16)18(17(14)15)13-5-9-24(10-6-13)19-22-7-2-8-23-19;16-12-3-1-2-11-13-8-18-9-19(13)15(14(11)12)10-4-6-17-7-5-10;2*3-2(4,5)1(6)7/h3*1-4,7-8,11-13,18H,5-6,9-10H2;1-3,8-10,15,17H,4-7H2;2*(H,6,7)
InChIKeyFBJUJDRUVPYHAB-UHFFFAOYSA-N
XLogP13.75
TPSA244.97 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001491.51
LogP ≤ 513.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze 6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;tris(6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

Bis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate
CID 88851881
tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 144878207
Bis(1-cyclohexyl-2-(10-fluoro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);tetrakis(1-(4,4-difluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol)
CID 157558543
5-bromo-2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3-thiazole;tris(2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-5-phenyl-1,3-thiazole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;methane;bis(2,2,2-trifluoroacetic acid)
CID 157576012
2-[(2R,5R)-2-[(2-chloroimidazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(2,4-dimethylimidazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(imidazol-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[2-(trifluoromethyl)imidazol-1-yl]methyl]piperazin-1-yl]ethanone
CID 157670004
tris(6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
CID 157849041
(2S)-2-amino-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one;(2S)-1-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-2,3-dimethylbutan-1-one;6-fluoro-5-[2-(4-fluoropiperidin-4-yl)ethyl]-5H-imidazo[5,1-a]isoindole;methane;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2,2,2-trifluoroacetaldehyde
CID 158232103
4-bromo-2-fluoro-1-iodobenzene;4-(4-bromo-2-fluorophenyl)-1-methylpyrazole;bis(6-fluoro-5-[1-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
CID 158357158
5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
CID 158385617
2-[2-(ethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(methylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(propan-2-ylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158839078
N-[2-[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]ethyl]acetamide;6-fluoro-5-[1-[4-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;methane;2,2,2-trifluoroacetic acid
CID 158923965
tris(1-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]ethanone);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
CID 159015490

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;tris(6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;tris(6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);bis(2,2,2-trifluoroacetic acid) (CID 161152638) is 6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;tris(6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;tris(6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;tris(6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);bis(2,2,2-trifluoroacetic acid) is Fc1cccc2c1C(C1CCN(c3ncccn3)CC1)n1cncc1-2.Fc1cccc2c1C(C1CCN(c3ncccn3)CC1)n1cncc1-2.Fc1cccc2c1C(C1CCN(c3ncccn3)CC1)n1cncc1-2.Fc1cccc2c1C(C1CCNCC1)n1cncc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;tris(6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FBJUJDRUVPYHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H18FN5.C15H16FN3.2C2HF3O2/c3*20-15-4-1-3-14-16-11-21-12-25(16)18(17(14)15)13-5-9-24(10-6-13)19-22-7-2-8-23-19;16-12-3-1-2-11-13-8-18-9-19(13)15(14(11)12)10-4-6-17-7-5-10;2*3-2(4,5)1(6)7/h3*1-4,7-8,11-13,18H,5-6,9-10H2;1-3,8-10,15,17H,4-7H2;2*(H,6,7).
What are the key properties of 6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;tris(6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);bis(2,2,2-trifluoroacetic acid)?
6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;tris(6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1491.51 g/mol, XLogP of 13.75, 7 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;tris(6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole);bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161152638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).