2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone

C20H19F3N4O2S — CID 59621290

IUPAC2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
SMILESNC1=N[C@@]2(c3cc(CC(=O)c4cnc(C(F)F)cn4)ccc3F)CCOC[C@H]2CS1
InChIInChI=1S/C20H19F3N4O2S/c21-14-2-1-11(6-17(28)15-7-26-16(8-25-15)18(22)23)5-13(14)20-3-4-29-9-12(20)10-30-19(24)27-20/h1-2,5,7-8,12,18H,3-4,6,9-10H2,(H2,24,27)/t12-,20-/m0/s1
InChIKeyGNJHEWWUKCUWAF-YUNKPMOVSA-N
MW436.46 g/mol
LogP3.27
Rot. Bonds5

About 2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone

2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone (PubChem CID 59621290) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
PubChem CID59621290
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
SMILESNC1=N[C@@]2(c3cc(CC(=O)c4cnc(C(F)F)cn4)ccc3F)CCOC[C@H]2CS1
InChIInChI=1S/C20H19F3N4O2S/c21-14-2-1-11(6-17(28)15-7-26-16(8-25-15)18(22)23)5-13(14)20-3-4-29-9-12(20)10-30-19(24)27-20/h1-2,5,7-8,12,18H,3-4,6,9-10H2,(H2,24,27)/t12-,20-/m0/s1
InChIKeyGNJHEWWUKCUWAF-YUNKPMOVSA-N
XLogP3.27
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone with MolForge

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Related Compounds

N-[3-[(4aS,7aR)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 123924677
2-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
CID 162097486
N-[3-(2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 67279489
2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone
CID 160557601
N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide
CID 66861397
N-[3-[(8aR)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride
CID 66861212
N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride
CID 66861209
2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
CID 153200847
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
CID 152891450
2-[3-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 147172597
2-[3-[(8R)-6-amino-8-methyl-5-thia-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 158190731
6-[2-[3-[(4aR,7S,8aS)-2-amino-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-8a-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 160721765

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone?
The IUPAC name of 2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone (CID 59621290) is 2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone.
What is the SMILES notation for 2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone?
The canonical SMILES for 2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone is NC1=N[C@@]2(c3cc(CC(=O)c4cnc(C(F)F)cn4)ccc3F)CCOC[C@H]2CS1.
What is the InChIKey of 2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone?
The InChIKey is GNJHEWWUKCUWAF-YUNKPMOVSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c21-14-2-1-11(6-17(28)15-7-26-16(8-25-15)18(22)23)5-13(14)20-3-4-29-9-12(20)10-30-19(24)27-20/h1-2,5,7-8,12,18H,3-4,6,9-10H2,(H2,24,27)/t12-,20-/m0/s1.
What are the key properties of 2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone?
2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone has a molecular weight of 436.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone is sourced from PubChem (CID 59621290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).