8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C17H17F3N4OS — CID 90332363

IUPAC8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCn1nc(C2CC3CSC(N)=NC3(c3ccc(F)cc3F)CO2)cc1F
InChIInChI=1S/C17H17F3N4OS/c1-24-15(20)6-13(23-24)14-4-9-7-26-16(21)22-17(9,8-25-14)11-3-2-10(18)5-12(11)19/h2-3,5-6,9,14H,4,7-8H2,1H3,(H2,21,22)
InChIKeyYSSIVDQDOKWLPW-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.87
Rot. Bonds2

About 8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 90332363) has the molecular formula C17H17F3N4OS and a molecular weight of 382.41 g/mol. Its IUPAC name is 8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID90332363
Molecular FormulaC17H17F3N4OS
Molecular Weight382.41 g/mol
Exact Mass382.11
IUPAC Name8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCn1nc(C2CC3CSC(N)=NC3(c3ccc(F)cc3F)CO2)cc1F
InChIInChI=1S/C17H17F3N4OS/c1-24-15(20)6-13(23-24)14-4-9-7-26-16(21)22-17(9,8-25-14)11-3-2-10(18)5-12(11)19/h2-3,5-6,9,14H,4,7-8H2,1H3,(H2,21,22)
InChIKeyYSSIVDQDOKWLPW-UHFFFAOYSA-N
XLogP2.87
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of 8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 90332363) is 8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for 8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for 8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is Cn1nc(C2CC3CSC(N)=NC3(c3ccc(F)cc3F)CO2)cc1F.
What is the InChIKey of 8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is YSSIVDQDOKWLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4OS/c1-24-15(20)6-13(23-24)14-4-9-7-26-16(21)22-17(9,8-25-14)11-3-2-10(18)5-12(11)19/h2-3,5-6,9,14H,4,7-8H2,1H3,(H2,21,22).
What are the key properties of 8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 382.41 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 90332363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).