(4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide

C25H25F4N5O2S — CID 126557211

IUPAC(4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@](C)(C(=O)NCC(F)F)[C@H]3C)c2)cn1
InChIInChI=1S/C25H25F4N5O2S/c1-5-8-36-21-13-31-19(11-32-21)18(27)10-15-6-7-17(26)16(9-15)24(3)14(2)25(4,37-23(30)34-24)22(35)33-12-20(28)29/h1,6-7,9-11,13-14,20H,8,12H2,2-4H3,(H2,30,34)(H,33,35)/b18-10-/t14-,24-,25-/m0/s1
InChIKeyDEDKLRPLNYWRBR-OSKIJCRGSA-N
MW535.57 g/mol
LogP4.15
Rot. Bonds8

About (4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide

(4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide (PubChem CID 126557211) has the molecular formula C25H25F4N5O2S and a molecular weight of 535.57 g/mol. Its IUPAC name is (4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide.

Molecular Properties

Compound Name(4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide
PubChem CID126557211
Molecular FormulaC25H25F4N5O2S
Molecular Weight535.57 g/mol
Exact Mass535.17
IUPAC Name(4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@](C)(C(=O)NCC(F)F)[C@H]3C)c2)cn1
InChIInChI=1S/C25H25F4N5O2S/c1-5-8-36-21-13-31-19(11-32-21)18(27)10-15-6-7-17(26)16(9-15)24(3)14(2)25(4,37-23(30)34-24)22(35)33-12-20(28)29/h1,6-7,9-11,13-14,20H,8,12H2,2-4H3,(H2,30,34)(H,33,35)/b18-10-/t14-,24-,25-/m0/s1
InChIKeyDEDKLRPLNYWRBR-OSKIJCRGSA-N
XLogP4.15
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide with MolForge

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Related Compounds

(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-N-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 126557756
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 126557048
(1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one
CID 126557668
[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3-fluoropyrrolidin-1-yl)methanone
CID 135285416
[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
CID 135285430
[(4S,5S,6S)-2-amino-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
CID 126556767
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
1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone
CID 135285425
(4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide
CID 126558822
(1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
CID 135125154
(4S,5S,6S)-2-amino-4-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide
CID 126488573
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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide?
The IUPAC name of (4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide (CID 126557211) is (4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide.
What is the SMILES notation for (4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide?
The canonical SMILES for (4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide is C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@](C)(C(=O)NCC(F)F)[C@H]3C)c2)cn1.
What is the InChIKey of (4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide?
The InChIKey is DEDKLRPLNYWRBR-OSKIJCRGSA-N. The full InChI is InChI=1S/C25H25F4N5O2S/c1-5-8-36-21-13-31-19(11-32-21)18(27)10-15-6-7-17(26)16(9-15)24(3)14(2)25(4,37-23(30)34-24)22(35)33-12-20(28)29/h1,6-7,9-11,13-14,20H,8,12H2,2-4H3,(H2,30,34)(H,33,35)/b18-10-/t14-,24-,25-/m0/s1.
What are the key properties of (4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide?
(4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide has a molecular weight of 535.57 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide is sourced from PubChem (CID 126557211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).