(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

C22H22F6N6O3S — CID 126488419

IUPAC(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
SMILESC[C@]1(C(=O)NCC(F)F)C[C@@](C)(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)N=C(N)S1
InChIInChI=1S/C22H22F6N6O3S/c1-20(9-21(2,38-19(29)34-20)18(36)32-7-15(24)25)12-5-11(3-4-13(12)23)33-17(35)14-6-31-16(8-30-14)37-10-22(26,27)28/h3-6,8,15H,7,9-10H2,1-2H3,(H2,29,34)(H,32,36)(H,33,35)/t20-,21+/m0/s1
InChIKeyDJDHEYQEONOTTH-LEWJYISDSA-N
MW564.51 g/mol
LogP3.62
Rot. Bonds8

About (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

(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 (PubChem CID 126488419) has the molecular formula C22H22F6N6O3S and a molecular weight of 564.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126488419
Molecular FormulaC22H22F6N6O3S
Molecular Weight564.51 g/mol
Exact Mass564.14
IUPAC Name(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
SMILESC[C@]1(C(=O)NCC(F)F)C[C@@](C)(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)N=C(N)S1
InChIInChI=1S/C22H22F6N6O3S/c1-20(9-21(2,38-19(29)34-20)18(36)32-7-15(24)25)12-5-11(3-4-13(12)23)33-17(35)14-6-31-16(8-30-14)37-10-22(26,27)28/h3-6,8,15H,7,9-10H2,1-2H3,(H2,29,34)(H,32,36)(H,33,35)/t20-,21+/m0/s1
InChIKeyDJDHEYQEONOTTH-LEWJYISDSA-N
XLogP3.62
TPSA131.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.51
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(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
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
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 126488561
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
(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
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide
CID 126488639
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
(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-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 78166631
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,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide
CID 130435202

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1(C(=O)NCC(F)F)C[C@@](C)(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)N=C(N)S1.
What is the InChIKey of (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?
The InChIKey is DJDHEYQEONOTTH-LEWJYISDSA-N. The full InChI is InChI=1S/C22H22F6N6O3S/c1-20(9-21(2,38-19(29)34-20)18(36)32-7-15(24)25)12-5-11(3-4-13(12)23)33-17(35)14-6-31-16(8-30-14)37-10-22(26,27)28/h3-6,8,15H,7,9-10H2,1-2H3,(H2,29,34)(H,32,36)(H,33,35)/t20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 564.51 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126488419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).