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

C25H25F4N5O3S — CID 157327220

IUPAC2-[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
SMILESC[C@]1(c2cc(CC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCCC3)C[C@H]21
InChIInChI=1S/C25H25F4N5O3S/c1-23(19-10-24(19,38-22(30)33-23)21(36)34-6-2-3-7-34)15-8-14(4-5-16(15)26)9-18(35)17-11-32-20(12-31-17)37-13-25(27,28)29/h4-5,8,11-12,19H,2-3,6-7,9-10,13H2,1H3,(H2,30,33)/t19-,23+,24-/m0/s1
InChIKeyBEWITSULBXFITN-IEXUWNMDSA-N
MW551.57 g/mol
LogP3.64
Rot. Bonds7

About 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

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 (PubChem CID 157327220) has the molecular formula C25H25F4N5O3S and a molecular weight of 551.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157327220
Molecular FormulaC25H25F4N5O3S
Molecular Weight551.57 g/mol
Exact Mass551.16
IUPAC Name2-[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
SMILESC[C@]1(c2cc(CC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCCC3)C[C@H]21
InChIInChI=1S/C25H25F4N5O3S/c1-23(19-10-24(19,38-22(30)33-23)21(36)34-6-2-3-7-34)15-8-14(4-5-16(15)26)9-18(35)17-11-32-20(12-31-17)37-13-25(27,28)29/h4-5,8,11-12,19H,2-3,6-7,9-10,13H2,1H3,(H2,30,33)/t19-,23+,24-/m0/s1
InChIKeyBEWITSULBXFITN-IEXUWNMDSA-N
XLogP3.64
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-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-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 159138361
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
(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
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
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
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
[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone
CID 135302164
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(c2cc(CC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCCC3)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is BEWITSULBXFITN-IEXUWNMDSA-N. The full InChI is InChI=1S/C25H25F4N5O3S/c1-23(19-10-24(19,38-22(30)33-23)21(36)34-6-2-3-7-34)15-8-14(4-5-16(15)26)9-18(35)17-11-32-20(12-31-17)37-13-25(27,28)29/h4-5,8,11-12,19H,2-3,6-7,9-10,13H2,1H3,(H2,30,33)/t19-,23+,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 551.57 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 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-(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 is sourced from PubChem (CID 157327220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).