methyl 5-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]pyrazine-2-carboxylate

C20H23F3N6O5 — CID 171557790

About methyl 5-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]pyrazine-2-carboxylate

methyl 5-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]pyrazine-2-carboxylate (PubChem CID 171557790) has the molecular formula C20H23F3N6O5 and a molecular weight of 484.44 g/mol. Its IUPAC name is methyl 5-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]pyrazine-2-carboxylate
• PubChem CID: 171557790
• Molecular Formula: C20H23F3N6O5
• Molecular Weight: 484.44 g/mol
• Exact Mass: 484.17
• IUPAC Name: methyl 5-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]pyrazine-2-carboxylate
• SMILES: COC(=O)c1cnc(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)cn1
• InChI: InChI=1S/C20H23F3N6O5/c1-19(2)33-16-11(28-15-7-24-6-13(29-15)20(21,22)23)9-32-12(17(16)34-19)5-27-14-8-25-10(4-26-14)18(30)31-3/h4,6-8,11-12,16-17H,5,9H2,1-3H3,(H,26,27)(H,28,29)/t11-,12+,16+,17-/m0/s1
• InChIKey: PATORSGCMZSLEA-SONRMIBWSA-N
• XLogP: 1.88
• TPSA: 129.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.44
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]pyrazine-2-carboxylate?

The IUPAC name of methyl 5-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]pyrazine-2-carboxylate (CID 171557790) is methyl 5-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]pyrazine-2-carboxylate.

What is the SMILES notation for methyl 5-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]pyrazine-2-carboxylate?

The canonical SMILES for methyl 5-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]pyrazine-2-carboxylate is COC(=O)c1cnc(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)cn1.

What is the InChIKey of methyl 5-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]pyrazine-2-carboxylate?

The InChIKey is PATORSGCMZSLEA-SONRMIBWSA-N. The full InChI is InChI=1S/C20H23F3N6O5/c1-19(2)33-16-11(28-15-7-24-6-13(29-15)20(21,22)23)9-32-12(17(16)34-19)5-27-14-8-25-10(4-26-14)18(30)31-3/h4,6-8,11-12,16-17H,5,9H2,1-3H3,(H,26,27)(H,28,29)/t11-,12+,16+,17-/m0/s1.

What are the key properties of methyl 5-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]pyrazine-2-carboxylate?

methyl 5-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]pyrazine-2-carboxylate has a molecular weight of 484.44 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 171557790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).