2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine

C20H19BrF4N2O5 — CID 171556604

IUPAC2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1ccc(Br)c(F)c1
InChIInChI=1S/C20H19BrF4N2O5/c1-19(2)31-17-13(8-28-10-3-4-11(21)12(22)5-10)29-9-14(18(17)32-19)30-16-7-26-6-15(27-16)20(23,24)25/h3-7,13-14,17-18H,8-9H2,1-2H3/t13-,14+,17+,18-/m1/s1
InChIKeyKAXRVMXWYUBIOE-IDCJVQTKSA-N
MW523.28 g/mol
LogP4.14
Rot. Bonds5

About 2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine

2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine (PubChem CID 171556604) has the molecular formula C20H19BrF4N2O5 and a molecular weight of 523.28 g/mol. Its IUPAC name is 2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine.

Molecular Properties

Compound Name2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
PubChem CID171556604
Molecular FormulaC20H19BrF4N2O5
Molecular Weight523.28 g/mol
Exact Mass522.04
IUPAC Name2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1ccc(Br)c(F)c1
InChIInChI=1S/C20H19BrF4N2O5/c1-19(2)31-17-13(8-28-10-3-4-11(21)12(22)5-10)29-9-14(18(17)32-19)30-16-7-26-6-15(27-16)20(23,24)25/h3-7,13-14,17-18H,8-9H2,1-2H3/t13-,14+,17+,18-/m1/s1
InChIKeyKAXRVMXWYUBIOE-IDCJVQTKSA-N
XLogP4.14
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.28
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5S)-2-[(4-bromo-3-fluorophenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171556577
(2R,3R,4S,5S)-2-[(4-bromo-3-methylphenoxy)methyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171556849
2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-5-bromopyrazine
CID 171557185
2-[(4-Bromo-3-fluorophenoxy)methyl]oxane-3,4-diol;[6-(trifluoromethyl)pyrazin-2-yl] hypofluorite
CID 171558070
2-(4-Bromophenoxy)-5-(1,3-dioxolan-2-yl)pyrazine
CID 118113438
2-(4-Bromophenoxy)-5-(1,3-dioxol-2-yl)pyrazine
CID 141389025

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine?
The IUPAC name of 2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine (CID 171556604) is 2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine.
What is the SMILES notation for 2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine?
The canonical SMILES for 2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Oc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1ccc(Br)c(F)c1.
What is the InChIKey of 2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine?
The InChIKey is KAXRVMXWYUBIOE-IDCJVQTKSA-N. The full InChI is InChI=1S/C20H19BrF4N2O5/c1-19(2)31-17-13(8-28-10-3-4-11(21)12(22)5-10)29-9-14(18(17)32-19)30-16-7-26-6-15(27-16)20(23,24)25/h3-7,13-14,17-18H,8-9H2,1-2H3/t13-,14+,17+,18-/m1/s1.
What are the key properties of 2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine?
2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine has a molecular weight of 523.28 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,4R,7S,7aR)-4-[(4-bromo-3-fluorophenoxy)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(trifluoromethyl)pyrazine is sourced from PubChem (CID 171556604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).