[(3aR,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C19H22F3N3O3S2 — CID 155831701

About [(3aR,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155831701) has the molecular formula C19H22F3N3O3S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is [(3aR,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3aR,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155831701
• Molecular Formula: C19H22F3N3O3S2
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.11
• IUPAC Name: [(3aR,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(CN2C[C@H]3CCN(C(=O)c4cscn4)C[C@H]3C2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H21N3OS2.C2HF3O2/c1-12-2-3-15(23-12)9-19-6-13-4-5-20(8-14(13)7-19)17(21)16-10-22-11-18-16;3-2(4,5)1(6)7/h2-3,10-11,13-14H,4-9H2,1H3;(H,6,7)/t13-,14-;/m1./s1
• InChIKey: YHEGWAMOOLLLOB-DTPOWOMPSA-N
• XLogP: 3.74
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3aR,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155831701) is [(3aR,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3aR,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3aR,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(CN2C[C@H]3CCN(C(=O)c4cscn4)C[C@H]3C2)s1.O=C(O)C(F)(F)F.

What is the InChIKey of [(3aR,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is YHEGWAMOOLLLOB-DTPOWOMPSA-N. The full InChI is InChI=1S/C17H21N3OS2.C2HF3O2/c1-12-2-3-15(23-12)9-19-6-13-4-5-20(8-14(13)7-19)17(21)16-10-22-11-18-16;3-2(4,5)1(6)7/h2-3,10-11,13-14H,4-9H2,1H3;(H,6,7)/t13-,14-;/m1./s1.

What are the key properties of [(3aR,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

[(3aR,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 461.53 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).