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

C29H33F5N4O2S — CID 88530447

IUPACN-[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
SMILESCC1CC(F)C(F)(C(C)C)C(F)([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)CO2)C1
InChIInChI=1S/C29H33F5N4O2S/c1-15(2)29(34)23(32)8-16(3)11-28(29,33)24-9-17-13-41-26(35)38-27(17,14-40-24)20-10-19(5-6-21(20)31)37-25(39)22-7-4-18(30)12-36-22/h4-7,10,12,15-17,23-24H,8-9,11,13-14H2,1-3H3,(H2,35,38)(H,37,39)/t16?,17-,23?,24+,27-,28?,29?/m0/s1
InChIKeyLCEOARFYCCMYGS-IYAUQKDSSA-N
MW596.67 g/mol
LogP6.11
Rot. Bonds5

About 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

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 (PubChem CID 88530447) has the molecular formula C29H33F5N4O2S and a molecular weight of 596.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID88530447
Molecular FormulaC29H33F5N4O2S
Molecular Weight596.67 g/mol
Exact Mass596.22
IUPAC NameN-[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
SMILESCC1CC(F)C(F)(C(C)C)C(F)([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)CO2)C1
InChIInChI=1S/C29H33F5N4O2S/c1-15(2)29(34)23(32)8-16(3)11-28(29,33)24-9-17-13-41-26(35)38-27(17,14-40-24)20-10-19(5-6-21(20)31)37-25(39)22-7-4-18(30)12-36-22/h4-7,10,12,15-17,23-24H,8-9,11,13-14H2,1-3H3,(H2,35,38)(H,37,39)/t16?,17-,23?,24+,27-,28?,29?/m0/s1
InChIKeyLCEOARFYCCMYGS-IYAUQKDSSA-N
XLogP6.11
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.67
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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]pyrimidine-4-carboxamide
CID 88530448
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-(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
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-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
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-(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-[(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-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 86762161
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
N-[3-[(4aS,5S,8aS)-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 67952281
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC(F)C(F)(C(C)C)C(F)([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)CO2)C1.
What is the InChIKey of 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?
The InChIKey is LCEOARFYCCMYGS-IYAUQKDSSA-N. The full InChI is InChI=1S/C29H33F5N4O2S/c1-15(2)29(34)23(32)8-16(3)11-28(29,33)24-9-17-13-41-26(35)38-27(17,14-40-24)20-10-19(5-6-21(20)31)37-25(39)22-7-4-18(30)12-36-22/h4-7,10,12,15-17,23-24H,8-9,11,13-14H2,1-3H3,(H2,35,38)(H,37,39)/t16?,17-,23?,24+,27-,28?,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 596.67 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88530447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).