2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone

C23H20F4N4O3S — CID 158381383

IUPAC2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
SMILESC#CCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4([C@@H](O)C(F)(F)F)C[C@H]43)c2)cn1
InChIInChI=1S/C23H20F4N4O3S/c1-3-6-34-18-11-29-15(10-30-18)16(32)8-12-4-5-14(24)13(7-12)21(2)17-9-22(17,35-20(28)31-21)19(33)23(25,26)27/h1,4-5,7,10-11,17,19,33H,6,8-9H2,2H3,(H2,28,31)/t17-,19+,21+,22-/m0/s1
InChIKeyGVVGCMWRPVDUDH-GWWHBBDRSA-N
MW508.50 g/mol
LogP3.01
Rot. Bonds7

About 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone

2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone (PubChem CID 158381383) has the molecular formula C23H20F4N4O3S and a molecular weight of 508.50 g/mol. Its IUPAC name is 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
PubChem CID158381383
Molecular FormulaC23H20F4N4O3S
Molecular Weight508.50 g/mol
Exact Mass508.12
IUPAC Name2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
SMILESC#CCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4([C@@H](O)C(F)(F)F)C[C@H]43)c2)cn1
InChIInChI=1S/C23H20F4N4O3S/c1-3-6-34-18-11-29-15(10-30-18)16(32)8-12-4-5-14(24)13(7-12)21(2)17-9-22(17,35-20(28)31-21)19(33)23(25,26)27/h1,4-5,7,10-11,17,19,33H,6,8-9H2,2H3,(H2,28,31)/t17-,19+,21+,22-/m0/s1
InChIKeyGVVGCMWRPVDUDH-GWWHBBDRSA-N
XLogP3.01
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone with MolForge

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Related Compounds

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
(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-(5-prop-2-ynoxypyrazin-2-yl)ethyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 160792968
(1S)-1-[(1R,5S,6S)-3-amino-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-2,2,2-trifluoroethanol
CID 118866368
2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethanone
CID 157327220
(1S,5S,6S)-3-amino-N-ethyl-5-[2-fluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 159198953
2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(piperidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethanone
CID 149129873
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 126557048
2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone
CID 160515281
2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
CID 159205323
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-N-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 126557756
2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 153029357
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethanone;methane
CID 161326096

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
The IUPAC name of 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone (CID 158381383) is 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone.
What is the SMILES notation for 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
The canonical SMILES for 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone is C#CCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4([C@@H](O)C(F)(F)F)C[C@H]43)c2)cn1.
What is the InChIKey of 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
The InChIKey is GVVGCMWRPVDUDH-GWWHBBDRSA-N. The full InChI is InChI=1S/C23H20F4N4O3S/c1-3-6-34-18-11-29-15(10-30-18)16(32)8-12-4-5-14(24)13(7-12)21(2)17-9-22(17,35-20(28)31-21)19(33)23(25,26)27/h1,4-5,7,10-11,17,19,33H,6,8-9H2,2H3,(H2,28,31)/t17-,19+,21+,22-/m0/s1.
What are the key properties of 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone has a molecular weight of 508.50 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 158381383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).