(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile

C22H17F5N4O2S — CID 159273279

IUPAC(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile
SMILESC[C@]1(c2cc(CC(=O)c3ccc(OCC(F)(F)F)cn3)cc(F)c2F)N=C(N)S[C@@]2(C#N)C[C@H]21
InChIInChI=1S/C22H17F5N4O2S/c1-20(17-7-21(17,9-28)34-19(29)31-20)13-4-11(5-14(23)18(13)24)6-16(32)15-3-2-12(8-30-15)33-10-22(25,26)27/h2-5,8,17H,6-7,10H2,1H3,(H2,29,31)/t17-,20+,21+/m0/s1
InChIKeyKXZDHICNZBDUHJ-IOMROCGXSA-N
MW496.46 g/mol
LogP4.29
Rot. Bonds6

About (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile

(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile (PubChem CID 159273279) has the molecular formula C22H17F5N4O2S and a molecular weight of 496.46 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile.

Molecular Properties

Compound Name(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile
PubChem CID159273279
Molecular FormulaC22H17F5N4O2S
Molecular Weight496.46 g/mol
Exact Mass496.10
IUPAC Name(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile
SMILESC[C@]1(c2cc(CC(=O)c3ccc(OCC(F)(F)F)cn3)cc(F)c2F)N=C(N)S[C@@]2(C#N)C[C@H]21
InChIInChI=1S/C22H17F5N4O2S/c1-20(17-7-21(17,9-28)34-19(29)31-20)13-4-11(5-14(23)18(13)24)6-16(32)15-3-2-12(8-30-15)33-10-22(25,26)27/h2-5,8,17H,6-7,10H2,1H3,(H2,29,31)/t17-,20+,21+/m0/s1
InChIKeyKXZDHICNZBDUHJ-IOMROCGXSA-N
XLogP4.29
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile with MolForge

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Related Compounds

(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-(3-methyl-5-prop-2-ynoxy-2-pyridinyl)-2-oxoethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile
CID 157412428
N-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 118866670
(1S,5S,6S)-5-[2,3-difluoro-5-(2-oxopropyl)phenyl]-5-methyl-3-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile
CID 158064936
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
2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone
CID 161449620
N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 118866726
(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
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-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-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone
CID 157250697
(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

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile?
The IUPAC name of (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile (CID 159273279) is (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile.
What is the SMILES notation for (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile?
The canonical SMILES for (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile is C[C@]1(c2cc(CC(=O)c3ccc(OCC(F)(F)F)cn3)cc(F)c2F)N=C(N)S[C@@]2(C#N)C[C@H]21.
What is the InChIKey of (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile?
The InChIKey is KXZDHICNZBDUHJ-IOMROCGXSA-N. The full InChI is InChI=1S/C22H17F5N4O2S/c1-20(17-7-21(17,9-28)34-19(29)31-20)13-4-11(5-14(23)18(13)24)6-16(32)15-3-2-12(8-30-15)33-10-22(25,26)27/h2-5,8,17H,6-7,10H2,1H3,(H2,29,31)/t17-,20+,21+/m0/s1.
What are the key properties of (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile?
(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile has a molecular weight of 496.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile is sourced from PubChem (CID 159273279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).