[(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate

C17H19F2N5O2S — CID 126488043

IUPAC[(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate
SMILESC/N=C(\N)S[C@H](C)Cc1cc(NC(=O)c2cnc(OC)cn2)cc(F)c1F
InChIInChI=1S/C17H19F2N5O2S/c1-9(27-17(20)21-2)4-10-5-11(6-12(18)15(10)19)24-16(25)13-7-23-14(26-3)8-22-13/h5-9H,4H2,1-3H3,(H2,20,21)(H,24,25)/t9-/m1/s1
InChIKeyHHKZZGXFWMRHKY-SECBINFHSA-N
MW395.44 g/mol
LogP2.62
Rot. Bonds6

About [(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate

[(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate (PubChem CID 126488043) has the molecular formula C17H19F2N5O2S and a molecular weight of 395.44 g/mol. Its IUPAC name is [(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate
PubChem CID126488043
Molecular FormulaC17H19F2N5O2S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name[(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate
SMILESC/N=C(\N)S[C@H](C)Cc1cc(NC(=O)c2cnc(OC)cn2)cc(F)c1F
InChIInChI=1S/C17H19F2N5O2S/c1-9(27-17(20)21-2)4-10-5-11(6-12(18)15(10)19)24-16(25)13-7-23-14(26-3)8-22-13/h5-9H,4H2,1-3H3,(H2,20,21)(H,24,25)/t9-/m1/s1
InChIKeyHHKZZGXFWMRHKY-SECBINFHSA-N
XLogP2.62
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate
CID 126488830
methyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate
CID 126487779
2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate
CID 139564193
[(2R,3S)-4,4,4-trifluoro-1-[2-fluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-3-hydroxy-2-methylbutan-2-yl] N'-methylcarbamimidothioate
CID 130434903
5-hydrazinyl-N-(3,4,5-trifluorophenyl)pyrazine-2-carboxamide
CID 107378182
5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane
CID 144786084
[(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate
CID 144693176
[(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate
CID 118441130
[(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate
CID 126693373
methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate
CID 58056040
N-[3-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 88931010
N-[3-[(1S,3R)-5-amino-3,6,6-trimethyl-1-methylimino-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 135189905

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate?
The IUPAC name of [(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate (CID 126488043) is [(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate.
What is the SMILES notation for [(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate?
The canonical SMILES for [(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate is C/N=C(\N)S[C@H](C)Cc1cc(NC(=O)c2cnc(OC)cn2)cc(F)c1F.
What is the InChIKey of [(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate?
The InChIKey is HHKZZGXFWMRHKY-SECBINFHSA-N. The full InChI is InChI=1S/C17H19F2N5O2S/c1-9(27-17(20)21-2)4-10-5-11(6-12(18)15(10)19)24-16(25)13-7-23-14(26-3)8-22-13/h5-9H,4H2,1-3H3,(H2,20,21)(H,24,25)/t9-/m1/s1.
What are the key properties of [(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate?
[(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate has a molecular weight of 395.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate is sourced from PubChem (CID 126488043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).