[(1R,2R)-1-fluoro-1-[2-fluoro-5-[[5-(fluoromethoxy)pyridine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidothioate

C19H21F3N4O2S — CID 126693379

IUPAC[(1R,2R)-1-fluoro-1-[2-fluoro-5-[[5-(fluoromethoxy)pyridine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidothioate
SMILESCC[C@@H](S/C(N)=N/C)[C@H](F)c1cc(NC(=O)c2ccc(OCF)cn2)ccc1F
InChIInChI=1S/C19H21F3N4O2S/c1-3-16(29-19(23)24-2)17(22)13-8-11(4-6-14(13)21)26-18(27)15-7-5-12(9-25-15)28-10-20/h4-9,16-17H,3,10H2,1-2H3,(H2,23,24)(H,26,27)/t16-,17-/m1/s1
InChIKeyVFKAOMMMIADSBA-IAGOWNOFSA-N
MW426.46 g/mol
LogP4.25
Rot. Bonds8

About [(1R,2R)-1-fluoro-1-[2-fluoro-5-[[5-(fluoromethoxy)pyridine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidothioate

[(1R,2R)-1-fluoro-1-[2-fluoro-5-[[5-(fluoromethoxy)pyridine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidothioate (PubChem CID 126693379) has the molecular formula C19H21F3N4O2S and a molecular weight of 426.46 g/mol. Its IUPAC name is [(1R,2R)-1-fluoro-1-[2-fluoro-5-[[5-(fluoromethoxy)pyridine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[(1R,2R)-1-fluoro-1-[2-fluoro-5-[[5-(fluoromethoxy)pyridine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidothioate
PubChem CID126693379
Molecular FormulaC19H21F3N4O2S
Molecular Weight426.46 g/mol
Exact Mass426.13
IUPAC Name[(1R,2R)-1-fluoro-1-[2-fluoro-5-[[5-(fluoromethoxy)pyridine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidothioate
SMILESCC[C@@H](S/C(N)=N/C)[C@H](F)c1cc(NC(=O)c2ccc(OCF)cn2)ccc1F
InChIInChI=1S/C19H21F3N4O2S/c1-3-16(29-19(23)24-2)17(22)13-8-11(4-6-14(13)21)26-18(27)15-7-5-12(9-25-15)28-10-20/h4-9,16-17H,3,10H2,1-2H3,(H2,23,24)(H,26,27)/t16-,17-/m1/s1
InChIKeyVFKAOMMMIADSBA-IAGOWNOFSA-N
XLogP4.25
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
CID 156612914
N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
CID 162366968
US9605007, Comparator 3
CID 118441559
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyridine-2-carboxamide
CID 118885049
5-Ethoxy-Pyridine-2-Carboxylic Acid [3-((R)-2-Amino-5,5-Difluoro-4-Methyl-5,6-Dihydro-4h-[1,3]oxazin-4-Yl)-4-Fluoro-Phenyl]-Amide
CID 71305034
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
CID 155517833
N-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
CID 155537873
CID 53240812
CID 53240812
CID 53241933
CID 53241933
N-(3-((4aR,7aR)-2-amino-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3]thiazin-7a-yl)-4-fluorophenyl)-5-(difluoromethoxy)picolinamide
CID 86762164
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 89870630
N-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyano-3-methoxypyridine-2-carboxamide
CID 89974894

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-fluoro-1-[2-fluoro-5-[[5-(fluoromethoxy)pyridine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidothioate?
The IUPAC name of [(1R,2R)-1-fluoro-1-[2-fluoro-5-[[5-(fluoromethoxy)pyridine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidothioate (CID 126693379) is [(1R,2R)-1-fluoro-1-[2-fluoro-5-[[5-(fluoromethoxy)pyridine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidothioate.
What is the SMILES notation for [(1R,2R)-1-fluoro-1-[2-fluoro-5-[[5-(fluoromethoxy)pyridine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidothioate?
The canonical SMILES for [(1R,2R)-1-fluoro-1-[2-fluoro-5-[[5-(fluoromethoxy)pyridine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidothioate is CC[C@@H](S/C(N)=N/C)[C@H](F)c1cc(NC(=O)c2ccc(OCF)cn2)ccc1F.
What is the InChIKey of [(1R,2R)-1-fluoro-1-[2-fluoro-5-[[5-(fluoromethoxy)pyridine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidothioate?
The InChIKey is VFKAOMMMIADSBA-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H21F3N4O2S/c1-3-16(29-19(23)24-2)17(22)13-8-11(4-6-14(13)21)26-18(27)15-7-5-12(9-25-15)28-10-20/h4-9,16-17H,3,10H2,1-2H3,(H2,23,24)(H,26,27)/t16-,17-/m1/s1.
What are the key properties of [(1R,2R)-1-fluoro-1-[2-fluoro-5-[[5-(fluoromethoxy)pyridine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidothioate?
[(1R,2R)-1-fluoro-1-[2-fluoro-5-[[5-(fluoromethoxy)pyridine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidothioate has a molecular weight of 426.46 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-fluoro-1-[2-fluoro-5-[[5-(fluoromethoxy)pyridine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidothioate is sourced from PubChem (CID 126693379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).