methyl 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]methyl]pyridazine-3-carboxylate

C25H32F3N7O5 — CID 171557814

About methyl 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]methyl]pyridazine-3-carboxylate

methyl 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]methyl]pyridazine-3-carboxylate (PubChem CID 171557814) has the molecular formula C25H32F3N7O5 and a molecular weight of 567.57 g/mol. Its IUPAC name is methyl 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]methyl]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 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]methyl]pyridazine-3-carboxylate
• PubChem CID: 171557814
• Molecular Formula: C25H32F3N7O5
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.24
• IUPAC Name: methyl 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]methyl]pyridazine-3-carboxylate
• SMILES: COC(=O)c1ccc(CN2CCN(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/C25H32F3N7O5/c1-24(2)39-21-17(30-20-11-29-10-19(31-20)25(26,27)28)14-38-18(22(21)40-24)13-35-8-6-34(7-9-35)12-15-4-5-16(33-32-15)23(36)37-3/h4-5,10-11,17-18,21-22H,6-9,12-14H2,1-3H3,(H,30,31)/t17-,18+,21+,22-/m0/s1
• InChIKey: UDHNAKHWYBMAKT-KKXYHZGYSA-N
• XLogP: 1.59
• TPSA: 124.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 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]methyl]pyridazine-3-carboxylate?

The IUPAC name of methyl 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]methyl]pyridazine-3-carboxylate (CID 171557814) is methyl 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]methyl]pyridazine-3-carboxylate.

What is the SMILES notation for methyl 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]methyl]pyridazine-3-carboxylate?

The canonical SMILES for methyl 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]methyl]pyridazine-3-carboxylate is COC(=O)c1ccc(CN2CCN(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 methyl 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]methyl]pyridazine-3-carboxylate?

The InChIKey is UDHNAKHWYBMAKT-KKXYHZGYSA-N. The full InChI is InChI=1S/C25H32F3N7O5/c1-24(2)39-21-17(30-20-11-29-10-19(31-20)25(26,27)28)14-38-18(22(21)40-24)13-35-8-6-34(7-9-35)12-15-4-5-16(33-32-15)23(36)37-3/h4-5,10-11,17-18,21-22H,6-9,12-14H2,1-3H3,(H,30,31)/t17-,18+,21+,22-/m0/s1.

What are the key properties of methyl 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]methyl]pyridazine-3-carboxylate?

methyl 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]methyl]pyridazine-3-carboxylate has a molecular weight of 567.57 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]methyl]pyridazine-3-carboxylate is sourced from PubChem (CID 171557814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).