N-[5-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-5-(methoxymethyl)pyrazine-2-carboxamide

C21H23F4N5O3S — CID 123877668

IUPACN-[5-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-5-(methoxymethyl)pyrazine-2-carboxamide
SMILESCOCc1cnc(C(=O)NC2=CC=C(F)C(C34COC(C(F)(F)F)C3CSC(N)=N4)C2C)cn1
InChIInChI=1S/C21H23F4N5O3S/c1-10-14(29-18(31)15-6-27-11(5-28-15)7-32-2)4-3-13(22)16(10)20-9-33-17(21(23,24)25)12(20)8-34-19(26)30-20/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,26,30)(H,29,31)
InChIKeyOPAJWGQXPGFTCJ-UHFFFAOYSA-N
MW501.51 g/mol
LogP2.73
Rot. Bonds5

About N-[5-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-5-(methoxymethyl)pyrazine-2-carboxamide

N-[5-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-5-(methoxymethyl)pyrazine-2-carboxamide (PubChem CID 123877668) has the molecular formula C21H23F4N5O3S and a molecular weight of 501.51 g/mol. Its IUPAC name is N-[5-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-5-(methoxymethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-5-(methoxymethyl)pyrazine-2-carboxamide
PubChem CID123877668
Molecular FormulaC21H23F4N5O3S
Molecular Weight501.51 g/mol
Exact Mass501.15
IUPAC NameN-[5-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-5-(methoxymethyl)pyrazine-2-carboxamide
SMILESCOCc1cnc(C(=O)NC2=CC=C(F)C(C34COC(C(F)(F)F)C3CSC(N)=N4)C2C)cn1
InChIInChI=1S/C21H23F4N5O3S/c1-10-14(29-18(31)15-6-27-11(5-28-15)7-32-2)4-3-13(22)16(10)20-9-33-17(21(23,24)25)12(20)8-34-19(26)30-20/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,26,30)(H,29,31)
InChIKeyOPAJWGQXPGFTCJ-UHFFFAOYSA-N
XLogP2.73
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-5-(methoxymethyl)pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4,5-difluorophenyl]-5-butylpyrazine-2-carboxamide
CID 123629313
N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 76555705
N-[5-[2-amino-3-methyl-4-oxo-5-(trifluoromethyl)-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-cyanopyridine-2-carboxamide
CID 123367753
2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone
CID 160557601
N-[3-[(4aS)-2-amino-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 139364835
N-[3-[(4aS,5S,7aS)-2-amino-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide;methanol
CID 161262190
N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 162608456
N-(2'-amino-3-methylspiro[1,3-dihydroisochromene-4,4'-5H-1,3-thiazole]-6-yl)-5-(methoxymethyl)pyridine-2-carboxamide
CID 166069631
N-[3-[(3S,4aR,5R,7aR)-2-amino-3-cyano-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 146414759
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-[(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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-5-(methoxymethyl)pyrazine-2-carboxamide?
The IUPAC name of N-[5-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-5-(methoxymethyl)pyrazine-2-carboxamide (CID 123877668) is N-[5-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-5-(methoxymethyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[5-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-5-(methoxymethyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[5-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-5-(methoxymethyl)pyrazine-2-carboxamide is COCc1cnc(C(=O)NC2=CC=C(F)C(C34COC(C(F)(F)F)C3CSC(N)=N4)C2C)cn1.
What is the InChIKey of N-[5-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-5-(methoxymethyl)pyrazine-2-carboxamide?
The InChIKey is OPAJWGQXPGFTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N5O3S/c1-10-14(29-18(31)15-6-27-11(5-28-15)7-32-2)4-3-13(22)16(10)20-9-33-17(21(23,24)25)12(20)8-34-19(26)30-20/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,26,30)(H,29,31).
What are the key properties of N-[5-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-5-(methoxymethyl)pyrazine-2-carboxamide?
N-[5-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-5-(methoxymethyl)pyrazine-2-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]-5-(methoxymethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 123877668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).