(4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

C18H17F2N3OS — CID 57415247

IUPAC(4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1OC[C@]2(c3cc(-c4cccnc4F)ccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C18H17F2N3OS/c1-10-14-8-25-17(21)23-18(14,9-24-10)13-7-11(4-5-15(13)19)12-3-2-6-22-16(12)20/h2-7,10,14H,8-9H2,1H3,(H2,21,23)/t10-,14-,18-/m1/s1
InChIKeyQFTYJYGAVMXGCG-MAZCYNQFSA-N
MW361.42 g/mol
LogP3.32
Rot. Bonds2

About (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

(4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 57415247) has the molecular formula C18H17F2N3OS and a molecular weight of 361.42 g/mol. Its IUPAC name is (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID57415247
Molecular FormulaC18H17F2N3OS
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1OC[C@]2(c3cc(-c4cccnc4F)ccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C18H17F2N3OS/c1-10-14-8-25-17(21)23-18(14,9-24-10)13-7-11(4-5-15(13)19)12-3-2-6-22-16(12)20/h2-7,10,14H,8-9H2,1H3,(H2,21,23)/t10-,14-,18-/m1/s1
InChIKeyQFTYJYGAVMXGCG-MAZCYNQFSA-N
XLogP3.32
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[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 (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 57415247) is (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is C[C@H]1OC[C@]2(c3cc(-c4cccnc4F)ccc3F)N=C(N)SC[C@H]12.
What is the InChIKey of (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is QFTYJYGAVMXGCG-MAZCYNQFSA-N. The full InChI is InChI=1S/C18H17F2N3OS/c1-10-14-8-25-17(21)23-18(14,9-24-10)13-7-11(4-5-15(13)19)12-3-2-6-22-16(12)20/h2-7,10,14H,8-9H2,1H3,(H2,21,23)/t10-,14-,18-/m1/s1.
What are the key properties of (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
(4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 361.42 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 57415247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).