[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)

C24H22F10N4O7 — CID 155823764

IUPAC[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccncc1F)N1CC[C@H]2[C@H]1CCN2Cc1cccnc1
InChIInChI=1S/C18H19FN4O.3C2HF3O2/c19-15-11-21-7-3-14(15)18(24)23-9-5-16-17(23)4-8-22(16)12-13-2-1-6-20-10-13;3*3-2(4,5)1(6)7/h1-3,6-7,10-11,16-17H,4-5,8-9,12H2;3*(H,6,7)/t16-,17+;;;/m0.../s1
InChIKeyKVDWFNYSJFFDIO-GFHNOKBBSA-N
MW668.44 g/mol
LogP4.00
Rot. Bonds3

About [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)

[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155823764) has the molecular formula C24H22F10N4O7 and a molecular weight of 668.44 g/mol. Its IUPAC name is [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)
PubChem CID155823764
Molecular FormulaC24H22F10N4O7
Molecular Weight668.44 g/mol
Exact Mass668.13
IUPAC Name[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccncc1F)N1CC[C@H]2[C@H]1CCN2Cc1cccnc1
InChIInChI=1S/C18H19FN4O.3C2HF3O2/c19-15-11-21-7-3-14(15)18(24)23-9-5-16-17(23)4-8-22(16)12-13-2-1-6-20-10-13;3*3-2(4,5)1(6)7/h1-3,6-7,10-11,16-17H,4-5,8-9,12H2;3*(H,6,7)/t16-,17+;;;/m0.../s1
InChIKeyKVDWFNYSJFFDIO-GFHNOKBBSA-N
XLogP4.00
TPSA161.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.44
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155865153
[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 171693486
(3aS,6aR)-4-methylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171672483
[(3aS,6aR)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-pyridazin-4-ylmethanone
CID 124792589
(3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 171685971
[(3aS,6aR)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 124793090
[(3aS,6aR)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-thiophen-3-ylmethanone
CID 124792616
(3aR,7aR)-4-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155835107
(3-fluoro-4-pyridinyl)-[(1R,5S)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 155548788
[(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155828577
(4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155831182
(3aS,7aS)-1-(3-fluoropyridine-4-carbonyl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97387139

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid) (CID 155823764) is [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccncc1F)N1CC[C@H]2[C@H]1CCN2Cc1cccnc1.
What is the InChIKey of [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is KVDWFNYSJFFDIO-GFHNOKBBSA-N. The full InChI is InChI=1S/C18H19FN4O.3C2HF3O2/c19-15-11-21-7-3-14(15)18(24)23-9-5-16-17(23)4-8-22(16)12-13-2-1-6-20-10-13;3*3-2(4,5)1(6)7/h1-3,6-7,10-11,16-17H,4-5,8-9,12H2;3*(H,6,7)/t16-,17+;;;/m0.../s1.
What are the key properties of [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)?
[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 668.44 g/mol, XLogP of 4.00, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).