(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

C23H23F4N5O3S — CID 159198953

IUPAC(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
SMILESCCNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(CC(=O)c3cnc(OCC(F)(F)F)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C23H23F4N5O3S/c1-3-29-19(34)22-8-17(22)21(2,32-20(28)36-22)13-6-12(4-5-14(13)24)7-16(33)15-9-31-18(10-30-15)35-11-23(25,26)27/h4-6,9-10,17H,3,7-8,11H2,1-2H3,(H2,28,32)(H,29,34)/t17-,21+,22-/m0/s1
InChIKeyKPAKNGJJUYSOIM-WTOYTKOKSA-N
MW525.53 g/mol
LogP3.15
Rot. Bonds8

About (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

(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 (PubChem CID 159198953) has the molecular formula C23H23F4N5O3S and a molecular weight of 525.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159198953
Molecular FormulaC23H23F4N5O3S
Molecular Weight525.53 g/mol
Exact Mass525.15
IUPAC Name(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
SMILESCCNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(CC(=O)c3cnc(OCC(F)(F)F)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C23H23F4N5O3S/c1-3-29-19(34)22-8-17(22)21(2,32-20(28)36-22)13-6-12(4-5-14(13)24)7-16(33)15-9-31-18(10-30-15)35-11-23(25,26)27/h4-6,9-10,17H,3,7-8,11H2,1-2H3,(H2,28,32)(H,29,34)/t17-,21+,22-/m0/s1
InChIKeyKPAKNGJJUYSOIM-WTOYTKOKSA-N
XLogP3.15
TPSA119.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-[[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
(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-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 160803509
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-[(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
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
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
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethanone
CID 158829065

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(CC(=O)c3cnc(OCC(F)(F)F)cn3)ccc1F)N=C(N)S2.
What is the InChIKey of (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?
The InChIKey is KPAKNGJJUYSOIM-WTOYTKOKSA-N. The full InChI is InChI=1S/C23H23F4N5O3S/c1-3-29-19(34)22-8-17(22)21(2,32-20(28)36-22)13-6-12(4-5-14(13)24)7-16(33)15-9-31-18(10-30-15)35-11-23(25,26)27/h4-6,9-10,17H,3,7-8,11H2,1-2H3,(H2,28,32)(H,29,34)/t17-,21+,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 525.53 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159198953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).