(3aR,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C16H20F3N3O4S — CID 126762146

About (3aR,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 126762146) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is (3aR,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

• Compound Name: (3aR,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
• PubChem CID: 126762146
• Molecular Formula: C16H20F3N3O4S
• Molecular Weight: 407.41 g/mol
• Exact Mass: 407.11
• IUPAC Name: (3aR,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
• SMILES: CNC1=N[C@@H]2[C@@H](O)[C@H](O)C([C@@H](OCc3ccc(C)nc3)C(F)(F)F)O[C@@H]2S1
• InChI: InChI=1S/C16H20F3N3O4S/c1-7-3-4-8(5-21-7)6-25-13(16(17,18)19)12-11(24)10(23)9-14(26-12)27-15(20-2)22-9/h3-5,9-14,23-24H,6H2,1-2H3,(H,20,22)/t9-,10-,11+,12?,13-,14-/m1/s1
• InChIKey: UGEIKUZWXOYROR-GSWZFVNLSA-N
• XLogP: 0.98
• TPSA: 96.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.41
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?

The IUPAC name of (3aR,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 126762146) is (3aR,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

What is the SMILES notation for (3aR,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?

The canonical SMILES for (3aR,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CNC1=N[C@@H]2[C@@H](O)[C@H](O)C([C@@H](OCc3ccc(C)nc3)C(F)(F)F)O[C@@H]2S1.

What is the InChIKey of (3aR,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?

The InChIKey is UGEIKUZWXOYROR-GSWZFVNLSA-N. The full InChI is InChI=1S/C16H20F3N3O4S/c1-7-3-4-8(5-21-7)6-25-13(16(17,18)19)12-11(24)10(23)9-14(26-12)27-15(20-2)22-9/h3-5,9-14,23-24H,6H2,1-2H3,(H,20,22)/t9-,10-,11+,12?,13-,14-/m1/s1.

What are the key properties of (3aR,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?

(3aR,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 407.41 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6S,7R,7aR)-2-(methylamino)-5-[(1R)-2,2,2-trifluoro-1-[(6-methyl-3-pyridinyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 126762146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).