2-[[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C20H27F6N3O5S — CID 155846037

About 2-[[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155846037) has the molecular formula C20H27F6N3O5S and a molecular weight of 535.51 g/mol. Its IUPAC name is 2-[[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155846037
• Molecular Formula: C20H27F6N3O5S
• Molecular Weight: 535.51 g/mol
• Exact Mass: 535.16
• IUPAC Name: 2-[[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: CO[C@H]1CCN(Cc2nccs2)[C@@H]2CN(CC3CC3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H25N3OS.2C2HF3O2/c1-20-15-4-6-19(11-16-17-5-7-21-16)14-10-18(9-13(14)15)8-12-2-3-12;2*3-2(4,5)1(6)7/h5,7,12-15H,2-4,6,8-11H2,1H3;2*(H,6,7)/t13-,14+,15-;;/m0../s1
• InChIKey: XVRHJTJQXLSFPU-ALGQTRDQSA-N
• XLogP: 3.34
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.51
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155846037) is 2-[[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is CO[C@H]1CCN(Cc2nccs2)[C@@H]2CN(CC3CC3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XVRHJTJQXLSFPU-ALGQTRDQSA-N. The full InChI is InChI=1S/C16H25N3OS.2C2HF3O2/c1-20-15-4-6-19(11-16-17-5-7-21-16)14-10-18(9-13(14)15)8-12-2-3-12;2*3-2(4,5)1(6)7/h5,7,12-15H,2-4,6,8-11H2,1H3;2*(H,6,7)/t13-,14+,15-;;/m0../s1.

What are the key properties of 2-[[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

2-[[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 535.51 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155846037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).