N-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide

C21H18F6N4O3S — CID 75109681

IUPACN-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
SMILESNC1=NC2(c3cc(NC(=O)c4ccc(OC(F)F)cn4)ccc3F)COC(C(F)(F)F)CC2CS1
InChIInChI=1S/C21H18F6N4O3S/c22-14-3-1-11(30-17(32)15-4-2-12(7-29-15)34-18(23)24)6-13(14)20-9-33-16(21(25,26)27)5-10(20)8-35-19(28)31-20/h1-4,6-7,10,16,18H,5,8-9H2,(H2,28,31)(H,30,32)
InChIKeyFLRLJQHWZJIQAA-UHFFFAOYSA-N
MW520.46 g/mol
LogP4.30
Rot. Bonds5

About N-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide

N-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide (PubChem CID 75109681) has the molecular formula C21H18F6N4O3S and a molecular weight of 520.46 g/mol. Its IUPAC name is N-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
PubChem CID75109681
Molecular FormulaC21H18F6N4O3S
Molecular Weight520.46 g/mol
Exact Mass520.10
IUPAC NameN-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
SMILESNC1=NC2(c3cc(NC(=O)c4ccc(OC(F)F)cn4)ccc3F)COC(C(F)(F)F)CC2CS1
InChIInChI=1S/C21H18F6N4O3S/c22-14-3-1-11(30-17(32)15-4-2-12(7-29-15)34-18(23)24)6-13(14)20-9-33-16(21(25,26)27)5-10(20)8-35-19(28)31-20/h1-4,6-7,10,16,18H,5,8-9H2,(H2,28,31)(H,30,32)
InChIKeyFLRLJQHWZJIQAA-UHFFFAOYSA-N
XLogP4.30
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide with MolForge

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Related Compounds

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-[5-[(4aR,8aR)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]thiophen-3-yl]-5-isocyanopyridine-2-carboxamide;N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide;N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 158296582
N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide
CID 45278900
N-[3-(2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide;ethane
CID 144942361
N-[3-[(4aR,6R,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-3-carboxamide
CID 67952301
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-(2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 57475760
N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118033381
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-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 118435360
N-[3-[(4aR,8aR)-2-amino-4a,5,6,7-tetrahydro-4H-pyrano[3,2-e][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 71060732
N-[3-[(4aR,6R,8aS)-2-amino-6-(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 88530447

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide (CID 75109681) is N-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide is NC1=NC2(c3cc(NC(=O)c4ccc(OC(F)F)cn4)ccc3F)COC(C(F)(F)F)CC2CS1.
What is the InChIKey of N-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide?
The InChIKey is FLRLJQHWZJIQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O3S/c22-14-3-1-11(30-17(32)15-4-2-12(7-29-15)34-18(23)24)6-13(14)20-9-33-16(21(25,26)27)5-10(20)8-35-19(28)31-20/h1-4,6-7,10,16,18H,5,8-9H2,(H2,28,31)(H,30,32).
What are the key properties of N-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide?
N-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide has a molecular weight of 520.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 75109681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).