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

C20H27F3N4O8 — CID 171557786

IUPAC2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1ccnc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)COCCOCC(=O)O
InChIInChI=1S/C20H27F3N4O8/c1-19(2)34-16-11(26-13-3-4-24-18(27-13)20(21,22)23)8-33-12(17(16)35-19)7-25-14(28)9-31-5-6-32-10-15(29)30/h3-4,11-12,16-17H,5-10H2,1-2H3,(H,25,28)(H,29,30)(H,24,26,27)/t11-,12+,16+,17-/m0/s1
InChIKeyYSQKAZKVVVIGJH-SONRMIBWSA-N
MW508.45 g/mol
LogP0.43
Rot. Bonds11

About 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-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)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid (PubChem CID 171557786) has the molecular formula C20H27F3N4O8 and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
PubChem CID171557786
Molecular FormulaC20H27F3N4O8
Molecular Weight508.45 g/mol
Exact Mass508.18
IUPAC Name2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1ccnc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)COCCOCC(=O)O
InChIInChI=1S/C20H27F3N4O8/c1-19(2)34-16-11(26-13-3-4-24-18(27-13)20(21,22)23)8-33-12(17(16)35-19)7-25-14(28)9-31-5-6-32-10-15(29)30/h3-4,11-12,16-17H,5-10H2,1-2H3,(H,25,28)(H,29,30)(H,24,26,27)/t11-,12+,16+,17-/m0/s1
InChIKeyYSQKAZKVVVIGJH-SONRMIBWSA-N
XLogP0.43
TPSA150.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-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)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid (CID 171557786) is 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-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)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-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)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-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](Nc1ccnc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)COCCOCC(=O)O.
What is the InChIKey of 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
The InChIKey is YSQKAZKVVVIGJH-SONRMIBWSA-N. The full InChI is InChI=1S/C20H27F3N4O8/c1-19(2)34-16-11(26-13-3-4-24-18(27-13)20(21,22)23)8-33-12(17(16)35-19)7-25-14(28)9-31-5-6-32-10-15(29)30/h3-4,11-12,16-17H,5-10H2,1-2H3,(H,25,28)(H,29,30)(H,24,26,27)/t11-,12+,16+,17-/m0/s1.
What are the key properties of 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-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)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-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 508.45 g/mol, XLogP of 0.43, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-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 171557786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).