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

C19H19F3N4O4S — CID 137462324

IUPAC(4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
SMILESC[C@H]1C[C@@H]2[C@](c3cc(Oc4ncc(F)cc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O
InChIInChI=1S/C19H19F3N4O4S/c1-10-5-16-19(9-29-10,25-18(23)26(2)31(16,27)28)13-7-12(3-4-14(13)21)30-17-15(22)6-11(20)8-24-17/h3-4,6-8,10,16H,5,9H2,1-2H3,(H2,23,25)/t10-,16+,19+/m0/s1
InChIKeyFDBZCNFCPZYJMR-INZKUCGCSA-N
MW456.45 g/mol
LogP2.25
Rot. Bonds3

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

(4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine (PubChem CID 137462324) has the molecular formula C19H19F3N4O4S and a molecular weight of 456.45 g/mol. Its IUPAC name is (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine.

Molecular Properties

Compound Name(4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
PubChem CID137462324
Molecular FormulaC19H19F3N4O4S
Molecular Weight456.45 g/mol
Exact Mass456.11
IUPAC Name(4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
SMILESC[C@H]1C[C@@H]2[C@](c3cc(Oc4ncc(F)cc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O
InChIInChI=1S/C19H19F3N4O4S/c1-10-5-16-19(9-29-10,25-18(23)26(2)31(16,27)28)13-7-12(3-4-14(13)21)30-17-15(22)6-11(20)8-24-17/h3-4,6-8,10,16H,5,9H2,1-2H3,(H2,23,25)/t10-,16+,19+/m0/s1
InChIKeyFDBZCNFCPZYJMR-INZKUCGCSA-N
XLogP2.25
TPSA107.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,7-dimethyl-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,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
The IUPAC name of (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine (CID 137462324) is (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine.
What is the SMILES notation for (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
The canonical SMILES for (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine is C[C@H]1C[C@@H]2[C@](c3cc(Oc4ncc(F)cc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.
What is the InChIKey of (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
The InChIKey is FDBZCNFCPZYJMR-INZKUCGCSA-N. The full InChI is InChI=1S/C19H19F3N4O4S/c1-10-5-16-19(9-29-10,25-18(23)26(2)31(16,27)28)13-7-12(3-4-14(13)21)30-17-15(22)6-11(20)8-24-17/h3-4,6-8,10,16H,5,9H2,1-2H3,(H2,23,25)/t10-,16+,19+/m0/s1.
What are the key properties of (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
(4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine has a molecular weight of 456.45 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine is sourced from PubChem (CID 137462324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).