4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylamino]sulfanylbenzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine

C23H31F3N4O5S — CID 171557462

About 4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylamino]sulfanylbenzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine

4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylamino]sulfanylbenzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171557462) has the molecular formula C23H31F3N4O5S and a molecular weight of 532.59 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylamino]sulfanylbenzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

• Compound Name: 4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylamino]sulfanylbenzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine
• PubChem CID: 171557462
• Molecular Formula: C23H31F3N4O5S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.20
• IUPAC Name: 4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylamino]sulfanylbenzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine
• SMILES: CC.CC1(C)OC2CCOC(CNSc3ccc(C(=O)O)cc3)C2O1.Nc1cncc(C(F)(F)F)n1
• InChI: InChI=1S/C16H21NO5S.C5H4F3N3.C2H6/c1-16(2)21-12-7-8-20-13(14(12)22-16)9-17-23-11-5-3-10(4-6-11)15(18)19;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h3-6,12-14,17H,7-9H2,1-2H3,(H,18,19);1-2H,(H2,9,11);1-2H3
• InChIKey: QKBUPYQOCQKFLW-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 128.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylamino]sulfanylbenzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine?

The IUPAC name of 4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylamino]sulfanylbenzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine (CID 171557462) is 4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylamino]sulfanylbenzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine.

What is the SMILES notation for 4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylamino]sulfanylbenzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine?

The canonical SMILES for 4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylamino]sulfanylbenzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine is CC.CC1(C)OC2CCOC(CNSc3ccc(C(=O)O)cc3)C2O1.Nc1cncc(C(F)(F)F)n1.

What is the InChIKey of 4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylamino]sulfanylbenzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine?

The InChIKey is QKBUPYQOCQKFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S.C5H4F3N3.C2H6/c1-16(2)21-12-7-8-20-13(14(12)22-16)9-17-23-11-5-3-10(4-6-11)15(18)19;6-5(7,8)3-1-10-2-4(9)11-3;1-2/h3-6,12-14,17H,7-9H2,1-2H3,(H,18,19);1-2H,(H2,9,11);1-2H3.

What are the key properties of 4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylamino]sulfanylbenzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine?

4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylamino]sulfanylbenzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 532.59 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylamino]sulfanylbenzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171557462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).