N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine

C22H33F3N6O7 — CID 167221642

IUPACN-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COCCOCCOCCOCCN=[N+]=[N-]
InChIInChI=1S/C22H33F3N6O7/c1-21(2)37-19-15(29-18-12-27-11-17(30-18)22(23,24)25)13-36-16(20(19)38-21)14-35-10-9-34-8-7-33-6-5-32-4-3-28-31-26/h11-12,15-16,19-20H,3-10,13-14H2,1-2H3,(H,29,30)/t15-,16+,19+,20-/m0/s1
InChIKeyLQAQFOBYNDRLIG-FIYPYCPBSA-N
MW550.54 g/mol
LogP2.57
Rot. Bonds16

About N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine

N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 167221642) has the molecular formula C22H33F3N6O7 and a molecular weight of 550.54 g/mol. Its IUPAC name is N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
PubChem CID167221642
Molecular FormulaC22H33F3N6O7
Molecular Weight550.54 g/mol
Exact Mass550.24
IUPAC NameN-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COCCOCCOCCOCCN=[N+]=[N-]
InChIInChI=1S/C22H33F3N6O7/c1-21(2)37-19-15(29-18-12-27-11-17(30-18)22(23,24)25)13-36-16(20(19)38-21)14-35-10-9-34-8-7-33-6-5-32-4-3-28-31-26/h11-12,15-16,19-20H,3-10,13-14H2,1-2H3,(H,29,30)/t15-,16+,19+,20-/m0/s1
InChIKeyLQAQFOBYNDRLIG-FIYPYCPBSA-N
XLogP2.57
TPSA151.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (CID 167221642) is N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COCCOCCOCCOCCN=[N+]=[N-].
What is the InChIKey of N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is LQAQFOBYNDRLIG-FIYPYCPBSA-N. The full InChI is InChI=1S/C22H33F3N6O7/c1-21(2)37-19-15(29-18-12-27-11-17(30-18)22(23,24)25)13-36-16(20(19)38-21)14-35-10-9-34-8-7-33-6-5-32-4-3-28-31-26/h11-12,15-16,19-20H,3-10,13-14H2,1-2H3,(H,29,30)/t15-,16+,19+,20-/m0/s1.
What are the key properties of N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?
N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 550.54 g/mol, XLogP of 2.57, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 167221642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).