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

C21H22F3N5O2S — CID 153447622

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-(1-fluoroethyl)pyrazine-2-carboxamide
SMILESCC(F)c1cnc(C(=O)Nc2ccc(F)c([C@]34CO[C@@H](C)C[C@@]3(F)CSC(N)=N4)c2)cn1
InChIInChI=1S/C21H22F3N5O2S/c1-11-6-20(24)10-32-19(25)29-21(20,9-31-11)14-5-13(3-4-15(14)23)28-18(30)17-8-26-16(7-27-17)12(2)22/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,25,29)(H,28,30)/t11-,12?,20+,21+/m0/s1
InChIKeyUSMWEHYCPCGAGW-PSIOGSABSA-N
MW465.50 g/mol
LogP3.67
Rot. Bonds4

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-(1-fluoroethyl)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-(1-fluoroethyl)pyrazine-2-carboxamide (PubChem CID 153447622) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 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-(1-fluoroethyl)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-(1-fluoroethyl)pyrazine-2-carboxamide
PubChem CID153447622
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
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-(1-fluoroethyl)pyrazine-2-carboxamide
SMILESCC(F)c1cnc(C(=O)Nc2ccc(F)c([C@]34CO[C@@H](C)C[C@@]3(F)CSC(N)=N4)c2)cn1
InChIInChI=1S/C21H22F3N5O2S/c1-11-6-20(24)10-32-19(25)29-21(20,9-31-11)14-5-13(3-4-15(14)23)28-18(30)17-8-26-16(7-27-17)12(2)22/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,25,29)(H,28,30)/t11-,12?,20+,21+/m0/s1
InChIKeyUSMWEHYCPCGAGW-PSIOGSABSA-N
XLogP3.67
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.67
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-(1-fluoroethyl)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)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]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 162608456
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-[(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
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-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 68586906
N-[3-(2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 123885046
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

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-(1-fluoroethyl)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-(1-fluoroethyl)pyrazine-2-carboxamide (CID 153447622) 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-(1-fluoroethyl)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-(1-fluoroethyl)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-(1-fluoroethyl)pyrazine-2-carboxamide is CC(F)c1cnc(C(=O)Nc2ccc(F)c([C@]34CO[C@@H](C)C[C@@]3(F)CSC(N)=N4)c2)cn1.
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-(1-fluoroethyl)pyrazine-2-carboxamide?
The InChIKey is USMWEHYCPCGAGW-PSIOGSABSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-11-6-20(24)10-32-19(25)29-21(20,9-31-11)14-5-13(3-4-15(14)23)28-18(30)17-8-26-16(7-27-17)12(2)22/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,25,29)(H,28,30)/t11-,12?,20+,21+/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-(1-fluoroethyl)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-(1-fluoroethyl)pyrazine-2-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 3.67, 4 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-(1-fluoroethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 153447622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).