[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate

C25H29F5N6O3S — CID 118885056

IUPAC[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate
SMILESCC(C)(S/C(N)=N/C(C)(C)c1cc(NC(=O)c2cnc(OCC(F)(F)F)cn2)ccc1F)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C25H29F5N6O3S/c1-23(2,35-22(31)40-24(3,4)21(38)36-8-7-14(26)12-36)16-9-15(5-6-17(16)27)34-20(37)18-10-33-19(11-32-18)39-13-25(28,29)30/h5-6,9-11,14H,7-8,12-13H2,1-4H3,(H2,31,35)(H,34,37)/t14-/m0/s1
InChIKeyZHTDGVNBDIZAIB-AWEZNQCLSA-N
MW588.60 g/mol
LogP4.44
Rot. Bonds8

About [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate

[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate (PubChem CID 118885056) has the molecular formula C25H29F5N6O3S and a molecular weight of 588.60 g/mol. Its IUPAC name is [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate.

Molecular Properties

Compound Name[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate
PubChem CID118885056
Molecular FormulaC25H29F5N6O3S
Molecular Weight588.60 g/mol
Exact Mass588.19
IUPAC Name[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate
SMILESCC(C)(S/C(N)=N/C(C)(C)c1cc(NC(=O)c2cnc(OCC(F)(F)F)cn2)ccc1F)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C25H29F5N6O3S/c1-23(2,35-22(31)40-24(3,4)21(38)36-8-7-14(26)12-36)16-9-15(5-6-17(16)27)34-20(37)18-10-33-19(11-32-18)39-13-25(28,29)30/h5-6,9-11,14H,7-8,12-13H2,1-4H3,(H2,31,35)(H,34,37)/t14-/m0/s1
InChIKeyZHTDGVNBDIZAIB-AWEZNQCLSA-N
XLogP4.44
TPSA122.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.60
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(1S,5R,6S)-3-amino-1-[(3R)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 118865917
CID 138459311
CID 138459311
N-[3-[(4S,5S,6S)-2-amino-4,5,6-trimethyl-6-(pyrrolidine-1-carbonyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 126488625
(4S,6R)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide
CID 126488419
N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 118866462
N-[3-[(5S)-2-amino-5-[formyl(2,2,2-trifluoroethyl)amino]-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 145015845
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-5-methyl-N-propan-2-yl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118865849
N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 123895658
(1S,5S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118885032
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118866337
[(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
[(2R)-1-[5-[[5-(2,2-difluoropropoxy)pyrazine-2-carbonyl]amino]-2,3-difluorophenyl]-3-methoxy-2-methylpropan-2-yl] N'-methylcarbamimidothioate
CID 126488830

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate?
The IUPAC name of [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate (CID 118885056) is [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate.
What is the SMILES notation for [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate?
The canonical SMILES for [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate is CC(C)(S/C(N)=N/C(C)(C)c1cc(NC(=O)c2cnc(OCC(F)(F)F)cn2)ccc1F)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate?
The InChIKey is ZHTDGVNBDIZAIB-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H29F5N6O3S/c1-23(2,35-22(31)40-24(3,4)21(38)36-8-7-14(26)12-36)16-9-15(5-6-17(16)27)34-20(37)18-10-33-19(11-32-18)39-13-25(28,29)30/h5-6,9-11,14H,7-8,12-13H2,1-4H3,(H2,31,35)(H,34,37)/t14-/m0/s1.
What are the key properties of [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate?
[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate has a molecular weight of 588.60 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-3-fluoropyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] N'-[2-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]propan-2-yl]carbamimidothioate is sourced from PubChem (CID 118885056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).