5-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]pyridine-3-carbonitrile

C20H19FN4OS — CID 146222893

IUPAC5-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]pyridine-3-carbonitrile
SMILESC[C@H]1C[C@@]2(F)CSC(N)=N[C@@]2(c2cccc(-c3cncc(C#N)c3)c2)CO1
InChIInChI=1S/C20H19FN4OS/c1-13-7-19(21)12-27-18(23)25-20(19,11-26-13)17-4-2-3-15(6-17)16-5-14(8-22)9-24-10-16/h2-6,9-10,13H,7,11-12H2,1H3,(H2,23,25)/t13-,19+,20+/m0/s1
InChIKeyMGYOYQWYUFBYID-CJMONDIMSA-N
MW382.46 g/mol
LogP3.39
Rot. Bonds2

About 5-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]pyridine-3-carbonitrile

5-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]pyridine-3-carbonitrile (PubChem CID 146222893) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]pyridine-3-carbonitrile
PubChem CID146222893
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name5-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]pyridine-3-carbonitrile
SMILESC[C@H]1C[C@@]2(F)CSC(N)=N[C@@]2(c2cccc(-c3cncc(C#N)c3)c2)CO1
InChIInChI=1S/C20H19FN4OS/c1-13-7-19(21)12-27-18(23)25-20(19,11-26-13)17-4-2-3-15(6-17)16-5-14(8-22)9-24-10-16/h2-6,9-10,13H,7,11-12H2,1H3,(H2,23,25)/t13-,19+,20+/m0/s1
InChIKeyMGYOYQWYUFBYID-CJMONDIMSA-N
XLogP3.39
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]pyridine-3-carbonitrile (CID 146222893) is 5-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]pyridine-3-carbonitrile is C[C@H]1C[C@@]2(F)CSC(N)=N[C@@]2(c2cccc(-c3cncc(C#N)c3)c2)CO1.
What is the InChIKey of 5-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]pyridine-3-carbonitrile?
The InChIKey is MGYOYQWYUFBYID-CJMONDIMSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-13-7-19(21)12-27-18(23)25-20(19,11-26-13)17-4-2-3-15(6-17)16-5-14(8-22)9-24-10-16/h2-6,9-10,13H,7,11-12H2,1H3,(H2,23,25)/t13-,19+,20+/m0/s1.
What are the key properties of 5-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]pyridine-3-carbonitrile?
5-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]pyridine-3-carbonitrile has a molecular weight of 382.46 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 146222893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).