(4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)

C25H28F9N3O7S — CID 127021692

IUPAC(4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)
SMILESCO[C@@H]1CCN(Cc2cccs2)[C@@H]2CN(Cc3ccncc3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3OS.3C2HF3O2/c1-23-19-6-9-22(12-16-3-2-10-24-16)18-14-21(13-17(18)19)11-15-4-7-20-8-5-15;3*3-2(4,5)1(6)7/h2-5,7-8,10,17-19H,6,9,11-14H2,1H3;3*(H,6,7)/t17-,18+,19+;;;/m0.../s1
InChIKeyUTXNPJFXRLRDKM-USZTXGDLSA-N
MW685.56 g/mol
LogP4.76
Rot. Bonds5

About (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)

(4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127021692) has the molecular formula C25H28F9N3O7S and a molecular weight of 685.56 g/mol. Its IUPAC name is (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)
PubChem CID127021692
Molecular FormulaC25H28F9N3O7S
Molecular Weight685.56 g/mol
Exact Mass685.15
IUPAC Name(4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)
SMILESCO[C@@H]1CCN(Cc2cccs2)[C@@H]2CN(Cc3ccncc3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3OS.3C2HF3O2/c1-23-19-6-9-22(12-16-3-2-10-24-16)18-14-21(13-17(18)19)11-15-4-7-20-8-5-15;3*3-2(4,5)1(6)7/h2-5,7-8,10,17-19H,6,9,11-14H2,1H3;3*(H,6,7)/t17-,18+,19+;;;/m0.../s1
InChIKeyUTXNPJFXRLRDKM-USZTXGDLSA-N
XLogP4.76
TPSA140.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.56
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

9-(Pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 118746991
(4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97420811
(4S,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97421705
3-Pyridin-3-yl-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745888
3-Pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745890
8-[(5-Methylthiophen-2-yl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746333
N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747067
N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747069
8-(Pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 118747138
N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747229
(4S,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 127021690
(4aS,9aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)
CID 127021844

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid) (CID 127021692) is (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid) is CO[C@@H]1CCN(Cc2cccs2)[C@@H]2CN(Cc3ccncc3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is UTXNPJFXRLRDKM-USZTXGDLSA-N. The full InChI is InChI=1S/C19H25N3OS.3C2HF3O2/c1-23-19-6-9-22(12-16-3-2-10-24-16)18-14-21(13-17(18)19)11-15-4-7-20-8-5-15;3*3-2(4,5)1(6)7/h2-5,7-8,10,17-19H,6,9,11-14H2,1H3;3*(H,6,7)/t17-,18+,19+;;;/m0.../s1.
What are the key properties of (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)?
(4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 685.56 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).