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

C20H18BrF3N4O2S — CID 146223023

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]-6-bromo-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@]2(F)CSC(N)=N[C@@]2(c2cc(NC(=O)c3ccc(F)c(Br)n3)ccc2F)CO1
InChIInChI=1S/C20H18BrF3N4O2S/c1-10-7-19(24)9-31-18(25)28-20(19,8-30-10)12-6-11(2-3-13(12)22)26-17(29)15-5-4-14(23)16(21)27-15/h2-6,10H,7-9H2,1H3,(H2,25,28)(H,26,29)/t10-,19+,20+/m0/s1
InChIKeyQXPWCHYJATZSFJ-BHHOUSDISA-N
MW515.36 g/mol
LogP4.15
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]-6-bromo-5-fluoropyridine-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]-6-bromo-5-fluoropyridine-2-carboxamide (PubChem CID 146223023) has the molecular formula C20H18BrF3N4O2S and a molecular weight of 515.36 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]-6-bromo-5-fluoropyridine-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]-6-bromo-5-fluoropyridine-2-carboxamide
PubChem CID146223023
Molecular FormulaC20H18BrF3N4O2S
Molecular Weight515.36 g/mol
Exact Mass514.03
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]-6-bromo-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@]2(F)CSC(N)=N[C@@]2(c2cc(NC(=O)c3ccc(F)c(Br)n3)ccc2F)CO1
InChIInChI=1S/C20H18BrF3N4O2S/c1-10-7-19(24)9-31-18(25)28-20(19,8-30-10)12-6-11(2-3-13(12)22)26-17(29)15-5-4-14(23)16(21)27-15/h2-6,10H,7-9H2,1H3,(H2,25,28)(H,26,29)/t10-,19+,20+/m0/s1
InChIKeyQXPWCHYJATZSFJ-BHHOUSDISA-N
XLogP4.15
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.36
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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]-6-bromo-5-fluoropyridine-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]-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]phenyl]-5-(difluoromethyl)pyridine-2-carboxamide
CID 146222987
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]-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-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-[(4aS,7aR)-2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 144762667
N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 76555705
N-[3-[(4aR,5S,8aR)-2-amino-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67952280

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]-6-bromo-5-fluoropyridine-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]-6-bromo-5-fluoropyridine-2-carboxamide (CID 146223023) 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]-6-bromo-5-fluoropyridine-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]-6-bromo-5-fluoropyridine-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]-6-bromo-5-fluoropyridine-2-carboxamide is C[C@H]1C[C@@]2(F)CSC(N)=N[C@@]2(c2cc(NC(=O)c3ccc(F)c(Br)n3)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]-6-bromo-5-fluoropyridine-2-carboxamide?
The InChIKey is QXPWCHYJATZSFJ-BHHOUSDISA-N. The full InChI is InChI=1S/C20H18BrF3N4O2S/c1-10-7-19(24)9-31-18(25)28-20(19,8-30-10)12-6-11(2-3-13(12)22)26-17(29)15-5-4-14(23)16(21)27-15/h2-6,10H,7-9H2,1H3,(H2,25,28)(H,26,29)/t10-,19+,20+/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]-6-bromo-5-fluoropyridine-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]-6-bromo-5-fluoropyridine-2-carboxamide has a molecular weight of 515.36 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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]-6-bromo-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 146223023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).