N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide

C21H22F4N4O4S — CID 89095045

IUPACN-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@](C)(CC(F)(F)F)C(N)=N3)c2)nc1
InChIInChI=1S/C21H22F4N4O4S/c1-19(11-34(31,32)20(2,18(26)29-19)10-21(23,24)25)14-8-12(4-6-15(14)22)28-17(30)16-7-5-13(33-3)9-27-16/h4-9H,10-11H2,1-3H3,(H2,26,29)(H,28,30)/t19-,20+/m0/s1
InChIKeySTIIUEJIVDAURY-VQTJNVASSA-N
MW502.49 g/mol
LogP3.19
Rot. Bonds5

About N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide

N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide (PubChem CID 89095045) has the molecular formula C21H22F4N4O4S and a molecular weight of 502.49 g/mol. Its IUPAC name is N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
PubChem CID89095045
Molecular FormulaC21H22F4N4O4S
Molecular Weight502.49 g/mol
Exact Mass502.13
IUPAC NameN-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@](C)(CC(F)(F)F)C(N)=N3)c2)nc1
InChIInChI=1S/C21H22F4N4O4S/c1-19(11-34(31,32)20(2,18(26)29-19)10-21(23,24)25)14-8-12(4-6-15(14)22)28-17(30)16-7-5-13(33-3)9-27-16/h4-9H,10-11H2,1-3H3,(H2,26,29)(H,28,30)/t19-,20+/m0/s1
InChIKeySTIIUEJIVDAURY-VQTJNVASSA-N
XLogP3.19
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 89094924
N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 123782506
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 77411750
N-[3-[(7R)-9-amino-7-methyl-2-(4-nitrophenyl)-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 91869946
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 77143112
N-[3-[(2S,5S)-6-amino-2,5-dimethyl-4,5-dihydro-3H-pyridin-2-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 137397316
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 71667733
N-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 123358742
2-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone
CID 161444056
N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 89419853
tert-butyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate
CID 118661965
N-[3-[(3R,6S)-5-amino-6-(4-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66562467

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide (CID 89095045) is N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide is COc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@](C)(CC(F)(F)F)C(N)=N3)c2)nc1.
What is the InChIKey of N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The InChIKey is STIIUEJIVDAURY-VQTJNVASSA-N. The full InChI is InChI=1S/C21H22F4N4O4S/c1-19(11-34(31,32)20(2,18(26)29-19)10-21(23,24)25)14-8-12(4-6-15(14)22)28-17(30)16-7-5-13(33-3)9-27-16/h4-9H,10-11H2,1-3H3,(H2,26,29)(H,28,30)/t19-,20+/m0/s1.
What are the key properties of N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 502.49 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 89095045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).