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

C19H18F3N3OS — CID 57475668

IUPAC(4aR,6R,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3F)CO[C@@H](CF)C[C@H]2CS1
InChIInChI=1S/C19H18F3N3OS/c20-8-13-7-12-9-27-18(23)25-19(12,10-26-13)15-6-11(3-4-16(15)21)14-2-1-5-24-17(14)22/h1-6,12-13H,7-10H2,(H2,23,25)/t12-,13+,19-/m0/s1
InChIKeyYSXJMFHYVFJWDS-QUJCMNEKSA-N
MW393.43 g/mol
LogP3.66
Rot. Bonds3

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

(4aR,6R,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 57475668) has the molecular formula C19H18F3N3OS and a molecular weight of 393.43 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,6R,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID57475668
Molecular FormulaC19H18F3N3OS
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name(4aR,6R,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3F)CO[C@@H](CF)C[C@H]2CS1
InChIInChI=1S/C19H18F3N3OS/c20-8-13-7-12-9-27-18(23)25-19(12,10-26-13)15-6-11(3-4-16(15)21)14-2-1-5-24-17(14)22/h1-6,12-13H,7-10H2,(H2,23,25)/t12-,13+,19-/m0/s1
InChIKeyYSXJMFHYVFJWDS-QUJCMNEKSA-N
XLogP3.66
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,6R,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 57475668) is (4aR,6R,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(fluoromethyl)-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-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,6R,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3F)CO[C@@H](CF)C[C@H]2CS1.
What is the InChIKey of (4aR,6R,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is YSXJMFHYVFJWDS-QUJCMNEKSA-N. The full InChI is InChI=1S/C19H18F3N3OS/c20-8-13-7-12-9-27-18(23)25-19(12,10-26-13)15-6-11(3-4-16(15)21)14-2-1-5-24-17(14)22/h1-6,12-13H,7-10H2,(H2,23,25)/t12-,13+,19-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 393.43 g/mol, XLogP of 3.66, 3 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-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 57475668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).