(3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C23H24F7N3O4 — CID 127022824

IUPAC(3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(CN2C[C@@H]3CN(Cc4ccccn4)C[C@@H]3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22FN3.2C2HF3O2/c20-18-5-3-4-15(8-18)9-22-10-16-12-23(13-17(16)11-22)14-19-6-1-2-7-21-19;2*3-2(4,5)1(6)7/h1-8,16-17H,9-14H2;2*(H,6,7)/t16-,17+;;
InChIKeyFASIMVZIIHYSPM-VWDRLOGHSA-N
MW539.45 g/mol
LogP4.05
Rot. Bonds4

About (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022824) has the molecular formula C23H24F7N3O4 and a molecular weight of 539.45 g/mol. Its IUPAC name is (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022824
Molecular FormulaC23H24F7N3O4
Molecular Weight539.45 g/mol
Exact Mass539.17
IUPAC Name(3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(CN2C[C@@H]3CN(Cc4ccccn4)C[C@@H]3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22FN3.2C2HF3O2/c20-18-5-3-4-15(8-18)9-22-10-16-12-23(13-17(16)11-22)14-19-6-1-2-7-21-19;2*3-2(4,5)1(6)7/h1-8,16-17H,9-14H2;2*(H,6,7)/t16-,17+;;
InChIKeyFASIMVZIIHYSPM-VWDRLOGHSA-N
XLogP4.05
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3aR,6aS)-5-(5-phenyl-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 44592539
(3aS,6aR)-5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 118721311
(3aR,6aS)-2-methyl-5-(5-phenyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(E)-but-2-enedioic acid
CID 44592585
(3aR,6aS)-5-(6-phenyl-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 44592586
(3aS,7aS)-2-(2-fluorophenyl)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 91800709
(3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97422874
1-[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
CID 97452978
Oxalic acid;1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 17366785
6,6-Difluoro-2-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 118747183
7-(4-Fluorobenzoyl)-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 118743718
2-(3-Fluorophenyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 118745866
2-[(3-Methylphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 118746299

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 127022824) is (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is Fc1cccc(CN2C[C@@H]3CN(Cc4ccccn4)C[C@@H]3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FASIMVZIIHYSPM-VWDRLOGHSA-N. The full InChI is InChI=1S/C19H22FN3.2C2HF3O2/c20-18-5-3-4-15(8-18)9-22-10-16-12-23(13-17(16)11-22)14-19-6-1-2-7-21-19;2*3-2(4,5)1(6)7/h1-8,16-17H,9-14H2;2*(H,6,7)/t16-,17+;;.
What are the key properties of (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(3-fluorophenyl)methyl]-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).