2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid

C21H27F4N3O8 — CID 171557307

About 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid

2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid (PubChem CID 171557307) has the molecular formula C21H27F4N3O8 and a molecular weight of 525.45 g/mol. Its IUPAC name is 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
• PubChem CID: 171557307
• Molecular Formula: C21H27F4N3O8
• Molecular Weight: 525.45 g/mol
• Exact Mass: 525.17
• IUPAC Name: 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1nc(C(F)(F)F)ccc1F)CO[C@@H]2CNC(=O)COCCOCC(=O)O
• InChI: InChI=1S/C21H27F4N3O8/c1-20(2)35-17-12(27-19-11(22)3-4-14(28-19)21(23,24)25)8-34-13(18(17)36-20)7-26-15(29)9-32-5-6-33-10-16(30)31/h3-4,12-13,17-18H,5-10H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)/t12-,13+,17+,18-/m0/s1
• InChIKey: UEOGVXZVHVZGJC-DECQCQTCSA-N
• XLogP: 1.17
• TPSA: 137.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.45
LogP ≤ 5	1.17
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 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid (CID 171557307) is 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1nc(C(F)(F)F)ccc1F)CO[C@@H]2CNC(=O)COCCOCC(=O)O.

What is the InChIKey of 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?

The InChIKey is UEOGVXZVHVZGJC-DECQCQTCSA-N. The full InChI is InChI=1S/C21H27F4N3O8/c1-20(2)35-17-12(27-19-11(22)3-4-14(28-19)21(23,24)25)8-34-13(18(17)36-20)7-26-15(29)9-32-5-6-33-10-16(30)31/h3-4,12-13,17-18H,5-10H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)/t12-,13+,17+,18-/m0/s1.

What are the key properties of 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?

2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid has a molecular weight of 525.45 g/mol, XLogP of 1.17, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid is sourced from PubChem (CID 171557307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).