N-[3-[(5R,6S)-3-amino-6-[[ethyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

C24H28F2N8O5S2 — CID 137468700

IUPACN-[3-[(5R,6S)-3-amino-6-[[ethyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCCN(C[C@H]1[C@@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)N(C)S1(=O)=O)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C24H28F2N8O5S2/c1-5-34(41(38,39)21-13-32(3)14-29-21)12-20-24(2,31-23(27)33(4)40(20,36)37)17-10-16(7-8-18(17)26)30-22(35)19-9-6-15(25)11-28-19/h6-11,13-14,20H,5,12H2,1-4H3,(H2,27,31)(H,30,35)/t20-,24+/m0/s1
InChIKeyPFRQDWUWIYMBMT-GBXCKJPGSA-N
MW610.67 g/mol
LogP1.23
Rot. Bonds8

About N-[3-[(5R,6S)-3-amino-6-[[ethyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

N-[3-[(5R,6S)-3-amino-6-[[ethyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 137468700) has the molecular formula C24H28F2N8O5S2 and a molecular weight of 610.67 g/mol. Its IUPAC name is N-[3-[(5R,6S)-3-amino-6-[[ethyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(5R,6S)-3-amino-6-[[ethyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID137468700
Molecular FormulaC24H28F2N8O5S2
Molecular Weight610.67 g/mol
Exact Mass610.16
IUPAC NameN-[3-[(5R,6S)-3-amino-6-[[ethyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCCN(C[C@H]1[C@@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)N(C)S1(=O)=O)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C24H28F2N8O5S2/c1-5-34(41(38,39)21-13-32(3)14-29-21)12-20-24(2,31-23(27)33(4)40(20,36)37)17-10-16(7-8-18(17)26)30-22(35)19-9-6-15(25)11-28-19/h6-11,13-14,20H,5,12H2,1-4H3,(H2,27,31)(H,30,35)/t20-,24+/m0/s1
InChIKeyPFRQDWUWIYMBMT-GBXCKJPGSA-N
XLogP1.23
TPSA172.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.67
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[(5R,6S)-3-amino-6-[[ethyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 137468713
N-[3-(3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 123957946
N-[3-[(4aS)-3-amino-2-methyl-1,1,6-trioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 138722346
N-[3-(6-acetyl-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 78077554
N-[3-(3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 78077777
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-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 137356208
N-[3-(3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 78078198
N-[3-(3-amino-7,7-difluoro-1,1-dihydroxy-2-methyl-5,6,8,8a-tetrahydro-1λ4,2,4-benzothiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 137355689
N-[3-[(5R,6S)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 126572930
N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 129202107
N-[3-[3-amino-6-(2-fluoro-1-methoxyethyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 123424195

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R,6S)-3-amino-6-[[ethyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[(5R,6S)-3-amino-6-[[ethyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (CID 137468700) is N-[3-[(5R,6S)-3-amino-6-[[ethyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(5R,6S)-3-amino-6-[[ethyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(5R,6S)-3-amino-6-[[ethyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is CCN(C[C@H]1[C@@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)N(C)S1(=O)=O)S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of N-[3-[(5R,6S)-3-amino-6-[[ethyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is PFRQDWUWIYMBMT-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H28F2N8O5S2/c1-5-34(41(38,39)21-13-32(3)14-29-21)12-20-24(2,31-23(27)33(4)40(20,36)37)17-10-16(7-8-18(17)26)30-22(35)19-9-6-15(25)11-28-19/h6-11,13-14,20H,5,12H2,1-4H3,(H2,27,31)(H,30,35)/t20-,24+/m0/s1.
What are the key properties of N-[3-[(5R,6S)-3-amino-6-[[ethyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[3-[(5R,6S)-3-amino-6-[[ethyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 610.67 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5R,6S)-3-amino-6-[[ethyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 137468700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).