(4aS,7R,8aR)-4a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine

C20H21F3N4O5S — CID 130302449

IUPAC(4aS,7R,8aR)-4a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
SMILESCOC[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(F)cnc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O
InChIInChI=1S/C20H21F3N4O5S/c1-27-19(24)26-20(10-31-13(9-30-2)7-17(20)33(27,28)29)14-6-12(3-4-15(14)22)32-16-5-11(21)8-25-18(16)23/h3-6,8,13,17H,7,9-10H2,1-2H3,(H2,24,26)/t13-,17-,20-/m1/s1
InChIKeyOGEVSLFGHQATOX-YXKFXFPPSA-N
MW486.47 g/mol
LogP1.88
Rot. Bonds5

About (4aS,7R,8aR)-4a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine

(4aS,7R,8aR)-4a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine (PubChem CID 130302449) has the molecular formula C20H21F3N4O5S and a molecular weight of 486.47 g/mol. Its IUPAC name is (4aS,7R,8aR)-4a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine.

Molecular Properties

Compound Name(4aS,7R,8aR)-4a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
PubChem CID130302449
Molecular FormulaC20H21F3N4O5S
Molecular Weight486.47 g/mol
Exact Mass486.12
IUPAC Name(4aS,7R,8aR)-4a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
SMILESCOC[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(F)cnc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O
InChIInChI=1S/C20H21F3N4O5S/c1-27-19(24)26-20(10-31-13(9-30-2)7-17(20)33(27,28)29)14-6-12(3-4-15(14)22)32-16-5-11(21)8-25-18(16)23/h3-6,8,13,17H,7,9-10H2,1-2H3,(H2,24,26)/t13-,17-,20-/m1/s1
InChIKeyOGEVSLFGHQATOX-YXKFXFPPSA-N
XLogP1.88
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4aS,7R,8aR)-4a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aR)-4a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
The IUPAC name of (4aS,7R,8aR)-4a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine (CID 130302449) is (4aS,7R,8aR)-4a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine.
What is the SMILES notation for (4aS,7R,8aR)-4a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
The canonical SMILES for (4aS,7R,8aR)-4a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine is COC[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(F)cnc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.
What is the InChIKey of (4aS,7R,8aR)-4a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
The InChIKey is OGEVSLFGHQATOX-YXKFXFPPSA-N. The full InChI is InChI=1S/C20H21F3N4O5S/c1-27-19(24)26-20(10-31-13(9-30-2)7-17(20)33(27,28)29)14-6-12(3-4-15(14)22)32-16-5-11(21)8-25-18(16)23/h3-6,8,13,17H,7,9-10H2,1-2H3,(H2,24,26)/t13-,17-,20-/m1/s1.
What are the key properties of (4aS,7R,8aR)-4a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
(4aS,7R,8aR)-4a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine has a molecular weight of 486.47 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aR)-4a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2-fluorophenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine is sourced from PubChem (CID 130302449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).