(3aR,6aS)-2-(pyridin-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)

C20H19F6N3O5S — CID 127023218

IUPAC(3aR,6aS)-2-(pyridin-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccccn3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C16H17N3OS.2C2HF3O2/c20-16-15-10-18(9-13-3-1-2-5-17-13)7-12(15)8-19(16)14-4-6-21-11-14;2*3-2(4,5)1(6)7/h1-6,11-12,15H,7-10H2;2*(H,6,7)/t12-,15-;;/m0../s1
InChIKeyPDYBDNDQZYGJDR-XPTKPXFUSA-N
MW527.44 g/mol
LogP3.50
Rot. Bonds3

About (3aR,6aS)-2-(pyridin-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)

(3aR,6aS)-2-(pyridin-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023218) has the molecular formula C20H19F6N3O5S and a molecular weight of 527.44 g/mol. Its IUPAC name is (3aR,6aS)-2-(pyridin-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,6aS)-2-(pyridin-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023218
Molecular FormulaC20H19F6N3O5S
Molecular Weight527.44 g/mol
Exact Mass527.09
IUPAC Name(3aR,6aS)-2-(pyridin-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccccn3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C16H17N3OS.2C2HF3O2/c20-16-15-10-18(9-13-3-1-2-5-17-13)7-12(15)8-19(16)14-4-6-21-11-14;2*3-2(4,5)1(6)7/h1-6,11-12,15H,7-10H2;2*(H,6,7)/t12-,15-;;/m0../s1
InChIKeyPDYBDNDQZYGJDR-XPTKPXFUSA-N
XLogP3.50
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,6aS)-2-(pyridin-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(pyridin-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,6aS)-2-(pyridin-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) (CID 127023218) is (3aR,6aS)-2-(pyridin-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,6aS)-2-(pyridin-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,6aS)-2-(pyridin-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccccn3)C[C@H]2CN1c1ccsc1.
What is the InChIKey of (3aR,6aS)-2-(pyridin-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PDYBDNDQZYGJDR-XPTKPXFUSA-N. The full InChI is InChI=1S/C16H17N3OS.2C2HF3O2/c20-16-15-10-18(9-13-3-1-2-5-17-13)7-12(15)8-19(16)14-4-6-21-11-14;2*3-2(4,5)1(6)7/h1-6,11-12,15H,7-10H2;2*(H,6,7)/t12-,15-;;/m0../s1.
What are the key properties of (3aR,6aS)-2-(pyridin-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)?
(3aR,6aS)-2-(pyridin-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 527.44 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(pyridin-2-ylmethyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).