N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide

C20H18F5N5O2S — CID 162608456

IUPACN-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
SMILESC[C@H]1C[C@@]2(F)CSC(N)=N[C@@]2(c2cc(NC(=O)c3cnc(C(F)(F)F)cn3)ccc2F)CO1
InChIInChI=1S/C20H18F5N5O2S/c1-10-5-18(22)9-33-17(26)30-19(18,8-32-10)12-4-11(2-3-13(12)21)29-16(31)14-6-28-15(7-27-14)20(23,24)25/h2-4,6-7,10H,5,8-9H2,1H3,(H2,26,30)(H,29,31)/t10-,18+,19+/m0/s1
InChIKeyRDUJIOTUIXJOSH-UTFCXKJZSA-N
MW487.45 g/mol
LogP3.66
Rot. Bonds3

About N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide

N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide (PubChem CID 162608456) has the molecular formula C20H18F5N5O2S and a molecular weight of 487.45 g/mol. Its IUPAC name is N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
PubChem CID162608456
Molecular FormulaC20H18F5N5O2S
Molecular Weight487.45 g/mol
Exact Mass487.11
IUPAC NameN-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
SMILESC[C@H]1C[C@@]2(F)CSC(N)=N[C@@]2(c2cc(NC(=O)c3cnc(C(F)(F)F)cn3)ccc2F)CO1
InChIInChI=1S/C20H18F5N5O2S/c1-10-5-18(22)9-33-17(26)30-19(18,8-32-10)12-4-11(2-3-13(12)21)29-16(31)14-6-28-15(7-27-14)20(23,24)25/h2-4,6-7,10H,5,8-9H2,1H3,(H2,26,30)(H,29,31)/t10-,18+,19+/m0/s1
InChIKeyRDUJIOTUIXJOSH-UTFCXKJZSA-N
XLogP3.66
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide
CID 153447622
N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(1-fluoroethyl)pyridine-2-carboxamide
CID 159461301
N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-6-bromo-5-fluoropyridine-2-carboxamide
CID 146223023
tert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 142391370
N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-(difluoromethyl)pyridine-2-carboxamide
CID 146222987
N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 123895658
N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide
CID 142391465
N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-5-fluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-3-fluoro-5-methylpyridine-2-carboxamide;tris(N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-methylpyridine-2-carboxamide)
CID 160627874
N-[6-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-2-pyridinyl]-5-methoxypyrazine-2-carboxamide
CID 142391383
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 59374722
N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 71468896
N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 129202107

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide (CID 162608456) is N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide is C[C@H]1C[C@@]2(F)CSC(N)=N[C@@]2(c2cc(NC(=O)c3cnc(C(F)(F)F)cn3)ccc2F)CO1.
What is the InChIKey of N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide?
The InChIKey is RDUJIOTUIXJOSH-UTFCXKJZSA-N. The full InChI is InChI=1S/C20H18F5N5O2S/c1-10-5-18(22)9-33-17(26)30-19(18,8-32-10)12-4-11(2-3-13(12)21)29-16(31)14-6-28-15(7-27-14)20(23,24)25/h2-4,6-7,10H,5,8-9H2,1H3,(H2,26,30)(H,29,31)/t10-,18+,19+/m0/s1.
What are the key properties of N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide?
N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide has a molecular weight of 487.45 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 162608456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).