tert-butyl 6-[4-[[(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]methyl]piperazin-1-yl]pyridazine-3-carboxylate

C27H36F3N7O5 — CID 171557301

About tert-butyl 6-[4-[[(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]methyl]piperazin-1-yl]pyridazine-3-carboxylate

tert-butyl 6-[4-[[(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]methyl]piperazin-1-yl]pyridazine-3-carboxylate (PubChem CID 171557301) has the molecular formula C27H36F3N7O5 and a molecular weight of 595.62 g/mol. Its IUPAC name is tert-butyl 6-[4-[[(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]methyl]piperazin-1-yl]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[[(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]methyl]piperazin-1-yl]pyridazine-3-carboxylate
• PubChem CID: 171557301
• Molecular Formula: C27H36F3N7O5
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.27
• IUPAC Name: tert-butyl 6-[4-[[(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]methyl]piperazin-1-yl]pyridazine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc(N2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)CC2)nn1
• InChI: InChI=1S/C27H36F3N7O5/c1-25(2,3)42-24(38)16-6-7-21(35-34-16)37-10-8-36(9-11-37)14-18-23-22(40-26(4,5)41-23)17(15-39-18)32-20-13-31-12-19(33-20)27(28,29)30/h6-7,12-13,17-18,22-23H,8-11,14-15H2,1-5H3,(H,32,33)/t17-,18+,22+,23-/m0/s1
• InChIKey: SMONPOSJLKNFCO-RBHHUKDOSA-N
• XLogP: 2.76
• TPSA: 124.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[[(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]methyl]piperazin-1-yl]pyridazine-3-carboxylate?

The IUPAC name of tert-butyl 6-[4-[[(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]methyl]piperazin-1-yl]pyridazine-3-carboxylate (CID 171557301) is tert-butyl 6-[4-[[(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]methyl]piperazin-1-yl]pyridazine-3-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-[[(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]methyl]piperazin-1-yl]pyridazine-3-carboxylate?

The canonical SMILES for tert-butyl 6-[4-[[(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]methyl]piperazin-1-yl]pyridazine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(N2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)CC2)nn1.

What is the InChIKey of tert-butyl 6-[4-[[(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]methyl]piperazin-1-yl]pyridazine-3-carboxylate?

The InChIKey is SMONPOSJLKNFCO-RBHHUKDOSA-N. The full InChI is InChI=1S/C27H36F3N7O5/c1-25(2,3)42-24(38)16-6-7-21(35-34-16)37-10-8-36(9-11-37)14-18-23-22(40-26(4,5)41-23)17(15-39-18)32-20-13-31-12-19(33-20)27(28,29)30/h6-7,12-13,17-18,22-23H,8-11,14-15H2,1-5H3,(H,32,33)/t17-,18+,22+,23-/m0/s1.

What are the key properties of tert-butyl 6-[4-[[(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]methyl]piperazin-1-yl]pyridazine-3-carboxylate?

tert-butyl 6-[4-[[(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]methyl]piperazin-1-yl]pyridazine-3-carboxylate has a molecular weight of 595.62 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[[(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]methyl]piperazin-1-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 171557301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).