methyl 3-[4-[2-[[(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]-2-oxoethyl]piperazin-1-yl]propanoate

C24H35F3N6O6 — CID 171558385

About methyl 3-[4-[2-[[(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]-2-oxoethyl]piperazin-1-yl]propanoate

methyl 3-[4-[2-[[(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]-2-oxoethyl]piperazin-1-yl]propanoate (PubChem CID 171558385) has the molecular formula C24H35F3N6O6 and a molecular weight of 560.57 g/mol. Its IUPAC name is methyl 3-[4-[2-[[(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]-2-oxoethyl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[2-[[(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]-2-oxoethyl]piperazin-1-yl]propanoate
• PubChem CID: 171558385
• Molecular Formula: C24H35F3N6O6
• Molecular Weight: 560.57 g/mol
• Exact Mass: 560.26
• IUPAC Name: methyl 3-[4-[2-[[(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]-2-oxoethyl]piperazin-1-yl]propanoate
• SMILES: COC(=O)CCN1CCN(CC(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)CC1
• InChI: InChI=1S/C24H35F3N6O6/c1-23(2)38-21-15(30-18-12-28-11-17(31-18)24(25,26)27)14-37-16(22(21)39-23)10-29-19(34)13-33-8-6-32(7-9-33)5-4-20(35)36-3/h11-12,15-16,21-22H,4-10,13-14H2,1-3H3,(H,29,34)(H,30,31)/t15-,16+,21+,22-/m0/s1
• InChIKey: PDRWAJWRSDPDHG-LDHQQMMRSA-N
• XLogP: 0.49
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[[(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]-2-oxoethyl]piperazin-1-yl]propanoate?

The IUPAC name of methyl 3-[4-[2-[[(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]-2-oxoethyl]piperazin-1-yl]propanoate (CID 171558385) is methyl 3-[4-[2-[[(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]-2-oxoethyl]piperazin-1-yl]propanoate.

What is the SMILES notation for methyl 3-[4-[2-[[(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]-2-oxoethyl]piperazin-1-yl]propanoate?

The canonical SMILES for methyl 3-[4-[2-[[(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]-2-oxoethyl]piperazin-1-yl]propanoate is COC(=O)CCN1CCN(CC(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)CC1.

What is the InChIKey of methyl 3-[4-[2-[[(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]-2-oxoethyl]piperazin-1-yl]propanoate?

The InChIKey is PDRWAJWRSDPDHG-LDHQQMMRSA-N. The full InChI is InChI=1S/C24H35F3N6O6/c1-23(2)38-21-15(30-18-12-28-11-17(31-18)24(25,26)27)14-37-16(22(21)39-23)10-29-19(34)13-33-8-6-32(7-9-33)5-4-20(35)36-3/h11-12,15-16,21-22H,4-10,13-14H2,1-3H3,(H,29,34)(H,30,31)/t15-,16+,21+,22-/m0/s1.

What are the key properties of methyl 3-[4-[2-[[(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]-2-oxoethyl]piperazin-1-yl]propanoate?

methyl 3-[4-[2-[[(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]-2-oxoethyl]piperazin-1-yl]propanoate has a molecular weight of 560.57 g/mol, XLogP of 0.49, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[2-[[(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]-2-oxoethyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 171558385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).