(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C18H16F3N3OS — CID 86343524

IUPAC(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cncc(F)c3)C[C@H]2CS1
InChIInChI=1S/C18H16F3N3OS/c19-12-1-2-14(15(21)5-12)18-9-25-16(10-3-13(20)7-23-6-10)4-11(18)8-26-17(22)24-18/h1-3,5-7,11,16H,4,8-9H2,(H2,22,24)/t11-,16+,18-/m0/s1
InChIKeyWWPKMTNUNPCENN-LSKLOWJMSA-N
MW379.41 g/mol
LogP3.53
Rot. Bonds2

About (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 86343524) has the molecular formula C18H16F3N3OS and a molecular weight of 379.41 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID86343524
Molecular FormulaC18H16F3N3OS
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cncc(F)c3)C[C@H]2CS1
InChIInChI=1S/C18H16F3N3OS/c19-12-1-2-14(15(21)5-12)18-9-25-16(10-3-13(20)7-23-6-10)4-11(18)8-26-17(22)24-18/h1-3,5-7,11,16H,4,8-9H2,(H2,22,24)/t11-,16+,18-/m0/s1
InChIKeyWWPKMTNUNPCENN-LSKLOWJMSA-N
XLogP3.53
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 86343524) is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cncc(F)c3)C[C@H]2CS1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is WWPKMTNUNPCENN-LSKLOWJMSA-N. The full InChI is InChI=1S/C18H16F3N3OS/c19-12-1-2-14(15(21)5-12)18-9-25-16(10-3-13(20)7-23-6-10)4-11(18)8-26-17(22)24-18/h1-3,5-7,11,16H,4,8-9H2,(H2,22,24)/t11-,16+,18-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 379.41 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 86343524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).