(3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)

C24H30F9N3O7 — CID 155826689

IUPAC(3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;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.c1cc(CN2CC[C@@H]3[C@@H]2CCN3CC2CCOCC2)ccn1
InChIInChI=1S/C18H27N3O.3C2HF3O2/c1-7-19-8-2-15(1)13-20-9-3-18-17(20)4-10-21(18)14-16-5-11-22-12-6-16;3*3-2(4,5)1(6)7/h1-2,7-8,16-18H,3-6,9-14H2;3*(H,6,7)/t17-,18+;;;/m0.../s1
InChIKeyQZFKHGYHGUQSTQ-YUSCPYEQSA-N
MW643.50 g/mol
LogP4.06
Rot. Bonds4

About (3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)

(3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155826689) has the molecular formula C24H30F9N3O7 and a molecular weight of 643.50 g/mol. Its IUPAC name is (3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
PubChem CID155826689
Molecular FormulaC24H30F9N3O7
Molecular Weight643.50 g/mol
Exact Mass643.19
IUPAC Name(3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;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.c1cc(CN2CC[C@@H]3[C@@H]2CCN3CC2CCOCC2)ccn1
InChIInChI=1S/C18H27N3O.3C2HF3O2/c1-7-19-8-2-15(1)13-20-9-3-18-17(20)4-10-21(18)14-16-5-11-22-12-6-16;3*3-2(4,5)1(6)7/h1-2,7-8,16-18H,3-6,9-14H2;3*(H,6,7)/t17-,18+;;;/m0.../s1
InChIKeyQZFKHGYHGUQSTQ-YUSCPYEQSA-N
XLogP4.06
TPSA140.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.50
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(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
(3aR,6aS)-1-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97458960
[(3aR,5R,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155845771
3-(oxan-4-ylmethyl)-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 171689870
(3aR,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022303
(3aR,7aR)-1-(oxan-4-ylmethyl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155824953
1-[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155835276
8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155864093
[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone
CID 155849414
(3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825964
(3aR,7aS)-1-(oxan-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155841420
(4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155852650

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) (CID 155826689) is (3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;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.c1cc(CN2CC[C@@H]3[C@@H]2CCN3CC2CCOCC2)ccn1.
What is the InChIKey of (3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is QZFKHGYHGUQSTQ-YUSCPYEQSA-N. The full InChI is InChI=1S/C18H27N3O.3C2HF3O2/c1-7-19-8-2-15(1)13-20-9-3-18-17(20)4-10-21(18)14-16-5-11-22-12-6-16;3*3-2(4,5)1(6)7/h1-2,7-8,16-18H,3-6,9-14H2;3*(H,6,7)/t17-,18+;;;/m0.../s1.
What are the key properties of (3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?
(3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 643.50 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).