[(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

C21H21F4N5O3S — CID 130434903

IUPAC[(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
SMILESC#CCOc1cnc(C(=O)Nc2ccc(F)c(C[C@@](C)(S/C(N)=N/C)[C@@H](O)C(F)(F)F)c2)cn1
InChIInChI=1S/C21H21F4N5O3S/c1-4-7-33-16-11-28-15(10-29-16)17(31)30-13-5-6-14(22)12(8-13)9-20(2,34-19(26)27-3)18(32)21(23,24)25/h1,5-6,8,10-11,18,32H,7,9H2,2-3H3,(H2,26,27)(H,30,31)/t18-,20-/m1/s1
InChIKeyUDDRYQSXWWBYHE-UYAOXDASSA-N
MW499.49 g/mol
LogP2.78
Rot. Bonds8

About [(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

[(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 (PubChem CID 130434903) has the molecular formula C21H21F4N5O3S and a molecular weight of 499.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID130434903
Molecular FormulaC21H21F4N5O3S
Molecular Weight499.49 g/mol
Exact Mass499.13
IUPAC Name[(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
SMILESC#CCOc1cnc(C(=O)Nc2ccc(F)c(C[C@@](C)(S/C(N)=N/C)[C@@H](O)C(F)(F)F)c2)cn1
InChIInChI=1S/C21H21F4N5O3S/c1-4-7-33-16-11-28-15(10-29-16)17(31)30-13-5-6-14(22)12(8-13)9-20(2,34-19(26)27-3)18(32)21(23,24)25/h1,5-6,8,10-11,18,32H,7,9H2,2-3H3,(H2,26,27)(H,30,31)/t18-,20-/m1/s1
InChIKeyUDDRYQSXWWBYHE-UYAOXDASSA-N
XLogP2.78
TPSA122.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 88931010
5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane
CID 144786084
[(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate
CID 126488830
[(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate
CID 126488585
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(propan-2-yloxymethyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488083
[(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate
CID 126693373
methyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate
CID 126487779
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-6-(hydroxymethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 130435309
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(2,2,2-trifluoroethoxymethyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488065
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
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide;hydrochloride
CID 140600732
[(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate
CID 126488043

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#CCOc1cnc(C(=O)Nc2ccc(F)c(C[C@@](C)(S/C(N)=N/C)[C@@H](O)C(F)(F)F)c2)cn1.
What is the InChIKey of [(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?
The InChIKey is UDDRYQSXWWBYHE-UYAOXDASSA-N. The full InChI is InChI=1S/C21H21F4N5O3S/c1-4-7-33-16-11-28-15(10-29-16)17(31)30-13-5-6-14(22)12(8-13)9-20(2,34-19(26)27-3)18(32)21(23,24)25/h1,5-6,8,10-11,18,32H,7,9H2,2-3H3,(H2,26,27)(H,30,31)/t18-,20-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 499.49 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 130434903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).