1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C19H26F3N3O4S — CID 155837030

About 1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155837030) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155837030
• Molecular Formula: C19H26F3N3O4S
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.16
• IUPAC Name: 1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1csc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3=O)C2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25N3O2S.C2HF3O2/c1-12-11-23-15(18-12)10-19-8-13-4-3-7-22-17(13)14(9-19)20-6-2-5-16(20)21;3-2(4,5)1(6)7/h11,13-14,17H,2-10H2,1H3;(H,6,7)/t13-,14+,17-;/m0./s1
• InChIKey: WSQXQFPFVHGWLT-ZTCLJSFKSA-N
• XLogP: 2.69
• TPSA: 82.97 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	449.50
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 155837030) is 1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is Cc1csc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3=O)C2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is WSQXQFPFVHGWLT-ZTCLJSFKSA-N. The full InChI is InChI=1S/C17H25N3O2S.C2HF3O2/c1-12-11-23-15(18-12)10-19-8-13-4-3-7-22-17(13)14(9-19)20-6-2-5-16(20)21;3-2(4,5)1(6)7/h11,13-14,17H,2-10H2,1H3;(H,6,7)/t13-,14+,17-;/m0./s1.

What are the key properties of 1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 449.50 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).