methyl 6-[[(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]methylcarbamoylamino]hexanoate

C22H32F3N5O6 — CID 171558093

About methyl 6-[[(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]methylcarbamoylamino]hexanoate

methyl 6-[[(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]methylcarbamoylamino]hexanoate (PubChem CID 171558093) has the molecular formula C22H32F3N5O6 and a molecular weight of 519.52 g/mol. Its IUPAC name is methyl 6-[[(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]methylcarbamoylamino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[[(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]methylcarbamoylamino]hexanoate
• PubChem CID: 171558093
• Molecular Formula: C22H32F3N5O6
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.23
• IUPAC Name: methyl 6-[[(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]methylcarbamoylamino]hexanoate
• SMILES: COC(=O)CCCCCNC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C22H32F3N5O6/c1-21(2)35-18-13(29-16-11-26-10-15(30-16)22(23,24)25)12-34-14(19(18)36-21)9-28-20(32)27-8-6-4-5-7-17(31)33-3/h10-11,13-14,18-19H,4-9,12H2,1-3H3,(H,29,30)(H2,27,28,32)/t13-,14+,18+,19-/m0/s1
• InChIKey: YMEKHFWOXFDBEZ-RAKLQZGLSA-N
• XLogP: 2.23
• TPSA: 132.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(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]methylcarbamoylamino]hexanoate?

The IUPAC name of methyl 6-[[(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]methylcarbamoylamino]hexanoate (CID 171558093) is methyl 6-[[(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]methylcarbamoylamino]hexanoate.

What is the SMILES notation for methyl 6-[[(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]methylcarbamoylamino]hexanoate?

The canonical SMILES for methyl 6-[[(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]methylcarbamoylamino]hexanoate is COC(=O)CCCCCNC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of methyl 6-[[(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]methylcarbamoylamino]hexanoate?

The InChIKey is YMEKHFWOXFDBEZ-RAKLQZGLSA-N. The full InChI is InChI=1S/C22H32F3N5O6/c1-21(2)35-18-13(29-16-11-26-10-15(30-16)22(23,24)25)12-34-14(19(18)36-21)9-28-20(32)27-8-6-4-5-7-17(31)33-3/h10-11,13-14,18-19H,4-9,12H2,1-3H3,(H,29,30)(H2,27,28,32)/t13-,14+,18+,19-/m0/s1.

What are the key properties of methyl 6-[[(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]methylcarbamoylamino]hexanoate?

methyl 6-[[(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]methylcarbamoylamino]hexanoate has a molecular weight of 519.52 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(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]methylcarbamoylamino]hexanoate is sourced from PubChem (CID 171558093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).