(4S,6S)-2-amino-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,5,6-trimethyl-N-[(2R)-3-methylbutan-2-yl]-5H-1,3-thiazine-6-carboxamide

C26H32F4N6O3S — CID 118884814

IUPAC(4S,6S)-2-amino-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,5,6-trimethyl-N-[(2R)-3-methylbutan-2-yl]-5H-1,3-thiazine-6-carboxamide
SMILESCC(C)[C@@H](C)NC(=O)[C@@]1(C)SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)C1C
InChIInChI=1S/C26H32F4N6O3S/c1-13(2)14(3)34-22(38)25(6)15(4)24(5,36-23(31)40-25)17-9-16(7-8-18(17)27)35-21(37)19-10-33-20(11-32-19)39-12-26(28,29)30/h7-11,13-15H,12H2,1-6H3,(H2,31,36)(H,34,38)(H,35,37)/t14-,15?,24+,25+/m1/s1
InChIKeyOFEPHFJMHMXHNZ-UXRPMCPHSA-N
MW584.64 g/mol
LogP4.64
Rot. Bonds8

About (4S,6S)-2-amino-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,5,6-trimethyl-N-[(2R)-3-methylbutan-2-yl]-5H-1,3-thiazine-6-carboxamide

(4S,6S)-2-amino-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,5,6-trimethyl-N-[(2R)-3-methylbutan-2-yl]-5H-1,3-thiazine-6-carboxamide (PubChem CID 118884814) has the molecular formula C26H32F4N6O3S and a molecular weight of 584.64 g/mol. Its IUPAC name is (4S,6S)-2-amino-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,5,6-trimethyl-N-[(2R)-3-methylbutan-2-yl]-5H-1,3-thiazine-6-carboxamide.

Molecular Properties

Compound Name(4S,6S)-2-amino-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,5,6-trimethyl-N-[(2R)-3-methylbutan-2-yl]-5H-1,3-thiazine-6-carboxamide
PubChem CID118884814
Molecular FormulaC26H32F4N6O3S
Molecular Weight584.64 g/mol
Exact Mass584.22
IUPAC Name(4S,6S)-2-amino-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,5,6-trimethyl-N-[(2R)-3-methylbutan-2-yl]-5H-1,3-thiazine-6-carboxamide
SMILESCC(C)[C@@H](C)NC(=O)[C@@]1(C)SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)C1C
InChIInChI=1S/C26H32F4N6O3S/c1-13(2)14(3)34-22(38)25(6)15(4)24(5,36-23(31)40-25)17-9-16(7-8-18(17)27)35-21(37)19-10-33-20(11-32-19)39-12-26(28,29)30/h7-11,13-15H,12H2,1-6H3,(H2,31,36)(H,34,38)(H,35,37)/t14-,15?,24+,25+/m1/s1
InChIKeyOFEPHFJMHMXHNZ-UXRPMCPHSA-N
XLogP4.64
TPSA131.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.64
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S,6S)-2-amino-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,5,6-trimethyl-N-[(2R)-3-methylbutan-2-yl]-5H-1,3-thiazine-6-carboxamide with MolForge

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Related Compounds

N-[3-[(4S,5S,6S)-2-amino-4,5,6-trimethyl-6-(pyrrolidine-1-carbonyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 126488625
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-5-methyl-N-propan-2-yl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118865849
(4S,6S)-2-amino-4-[2,3-difluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N,4,5,6-tetramethyl-5H-1,3-thiazine-6-carboxamide
CID 126488807
N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 118866462
(1S,5S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118885032
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118866337
N-[3-[(1S,5R,6S)-3-amino-1-[(3R)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 118865917
N-[3-[(4S,5S,6S)-2-amino-4,5,6-trimethyl-6-(pyrrolidine-1-carbonyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488137
(4S,6R)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide
CID 126488419
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
N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118865930
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(2,2,2-trifluoroethoxymethyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488065

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-2-amino-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,5,6-trimethyl-N-[(2R)-3-methylbutan-2-yl]-5H-1,3-thiazine-6-carboxamide?
The IUPAC name of (4S,6S)-2-amino-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,5,6-trimethyl-N-[(2R)-3-methylbutan-2-yl]-5H-1,3-thiazine-6-carboxamide (CID 118884814) is (4S,6S)-2-amino-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,5,6-trimethyl-N-[(2R)-3-methylbutan-2-yl]-5H-1,3-thiazine-6-carboxamide.
What is the SMILES notation for (4S,6S)-2-amino-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,5,6-trimethyl-N-[(2R)-3-methylbutan-2-yl]-5H-1,3-thiazine-6-carboxamide?
The canonical SMILES for (4S,6S)-2-amino-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,5,6-trimethyl-N-[(2R)-3-methylbutan-2-yl]-5H-1,3-thiazine-6-carboxamide is CC(C)[C@@H](C)NC(=O)[C@@]1(C)SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)C1C.
What is the InChIKey of (4S,6S)-2-amino-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,5,6-trimethyl-N-[(2R)-3-methylbutan-2-yl]-5H-1,3-thiazine-6-carboxamide?
The InChIKey is OFEPHFJMHMXHNZ-UXRPMCPHSA-N. The full InChI is InChI=1S/C26H32F4N6O3S/c1-13(2)14(3)34-22(38)25(6)15(4)24(5,36-23(31)40-25)17-9-16(7-8-18(17)27)35-21(37)19-10-33-20(11-32-19)39-12-26(28,29)30/h7-11,13-15H,12H2,1-6H3,(H2,31,36)(H,34,38)(H,35,37)/t14-,15?,24+,25+/m1/s1.
What are the key properties of (4S,6S)-2-amino-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,5,6-trimethyl-N-[(2R)-3-methylbutan-2-yl]-5H-1,3-thiazine-6-carboxamide?
(4S,6S)-2-amino-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,5,6-trimethyl-N-[(2R)-3-methylbutan-2-yl]-5H-1,3-thiazine-6-carboxamide has a molecular weight of 584.64 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-2-amino-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,5,6-trimethyl-N-[(2R)-3-methylbutan-2-yl]-5H-1,3-thiazine-6-carboxamide is sourced from PubChem (CID 118884814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).