(E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide

C28H26F2N8O3S — CID 118866282

IUPAC(E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C=C/[C@]12C[C@H]1[C@@](CF)(c1cc(Nc3nccc4nc(OCc5ncco5)cnc34)ccc1F)N=C(N)S2
InChIInChI=1S/C28H26F2N8O3S/c1-38(2)23(39)5-7-27-12-20(27)28(15-29,37-26(31)42-27)17-11-16(3-4-18(17)30)35-25-24-19(6-8-33-25)36-21(13-34-24)41-14-22-32-9-10-40-22/h3-11,13,20H,12,14-15H2,1-2H3,(H2,31,37)(H,33,35)/b7-5+/t20-,27+,28-/m1/s1
InChIKeyFEDOHRUYOITAPU-FMBSDBARSA-N
MW592.63 g/mol
LogP4.10
Rot. Bonds9

About (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide

(E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide (PubChem CID 118866282) has the molecular formula C28H26F2N8O3S and a molecular weight of 592.63 g/mol. Its IUPAC name is (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide
PubChem CID118866282
Molecular FormulaC28H26F2N8O3S
Molecular Weight592.63 g/mol
Exact Mass592.18
IUPAC Name(E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C=C/[C@]12C[C@H]1[C@@](CF)(c1cc(Nc3nccc4nc(OCc5ncco5)cnc34)ccc1F)N=C(N)S2
InChIInChI=1S/C28H26F2N8O3S/c1-38(2)23(39)5-7-27-12-20(27)28(15-29,37-26(31)42-27)17-11-16(3-4-18(17)30)35-25-24-19(6-8-33-25)36-21(13-34-24)41-14-22-32-9-10-40-22/h3-11,13,20H,12,14-15H2,1-2H3,(H2,31,37)(H,33,35)/b7-5+/t20-,27+,28-/m1/s1
InChIKeyFEDOHRUYOITAPU-FMBSDBARSA-N
XLogP4.10
TPSA144.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide (CID 118866282) is (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide is CN(C)C(=O)/C=C/[C@]12C[C@H]1[C@@](CF)(c1cc(Nc3nccc4nc(OCc5ncco5)cnc34)ccc1F)N=C(N)S2.
What is the InChIKey of (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is FEDOHRUYOITAPU-FMBSDBARSA-N. The full InChI is InChI=1S/C28H26F2N8O3S/c1-38(2)23(39)5-7-27-12-20(27)28(15-29,37-26(31)42-27)17-11-16(3-4-18(17)30)35-25-24-19(6-8-33-25)36-21(13-34-24)41-14-22-32-9-10-40-22/h3-11,13,20H,12,14-15H2,1-2H3,(H2,31,37)(H,33,35)/b7-5+/t20-,27+,28-/m1/s1.
What are the key properties of (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide?
(E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 592.63 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 118866282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).