(E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one

C28H23F4N7O2S — CID 118865837

IUPAC(E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
SMILESC#CCOc1cnc2c(Nc3ccc(F)c([C@@]4(CF)N=C(N)S[C@@]5(/C=C/C(=O)N6CC(F)(F)C6)C[C@H]54)c3)nccc2n1
InChIInChI=1S/C28H23F4N7O2S/c1-2-9-41-21-12-35-23-19(37-21)6-8-34-24(23)36-16-3-4-18(30)17(10-16)28(13-29)20-11-26(20,42-25(33)38-28)7-5-22(40)39-14-27(31,32)15-39/h1,3-8,10,12,20H,9,11,13-15H2,(H2,33,38)(H,34,36)/b7-5+/t20-,26+,28-/m1/s1
InChIKeyRSCYITRZNXJIMH-GJWMFFPISA-N
MW597.60 g/mol
LogP3.94
Rot. Bonds8

About (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one

(E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one (PubChem CID 118865837) has the molecular formula C28H23F4N7O2S and a molecular weight of 597.60 g/mol. Its IUPAC name is (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
PubChem CID118865837
Molecular FormulaC28H23F4N7O2S
Molecular Weight597.60 g/mol
Exact Mass597.16
IUPAC Name(E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
SMILESC#CCOc1cnc2c(Nc3ccc(F)c([C@@]4(CF)N=C(N)S[C@@]5(/C=C/C(=O)N6CC(F)(F)C6)C[C@H]54)c3)nccc2n1
InChIInChI=1S/C28H23F4N7O2S/c1-2-9-41-21-12-35-23-19(37-21)6-8-34-24(23)36-16-3-4-18(30)17(10-16)28(13-29)20-11-26(20,42-25(33)38-28)7-5-22(40)39-14-27(31,32)15-39/h1,3-8,10,12,20H,9,11,13-15H2,(H2,33,38)(H,34,36)/b7-5+/t20-,26+,28-/m1/s1
InChIKeyRSCYITRZNXJIMH-GJWMFFPISA-N
XLogP3.94
TPSA118.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.60
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one with MolForge

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Related Compounds

(E)-3-[(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-6-methyl-5H-1,3-thiazin-6-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 126488179
(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
(1S,5S,6S)-5-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866581
(4S,6R)-2-amino-4-(fluoromethyl)-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-N,6-dimethyl-5H-1,3-thiazine-6-carboxamide
CID 145015661
(1S)-1-[(4R)-2-amino-5,5-difluoro-4-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,6-dimethyl-1,3-thiazin-6-yl]ethanol
CID 126488160
(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
N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118866286
(1S,5S,6S)-1,5-bis(fluoromethyl)-5-[2-fluoro-5-[[2-[(4-methyl-1,3-oxazol-2-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 130435079
(1R,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866236
(1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-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-3-amine
CID 118866577
(4S,5S,6R)-4-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine
CID 130435304
(1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866568

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one (CID 118865837) is (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one is C#CCOc1cnc2c(Nc3ccc(F)c([C@@]4(CF)N=C(N)S[C@@]5(/C=C/C(=O)N6CC(F)(F)C6)C[C@H]54)c3)nccc2n1.
What is the InChIKey of (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
The InChIKey is RSCYITRZNXJIMH-GJWMFFPISA-N. The full InChI is InChI=1S/C28H23F4N7O2S/c1-2-9-41-21-12-35-23-19(37-21)6-8-34-24(23)36-16-3-4-18(30)17(10-16)28(13-29)20-11-26(20,42-25(33)38-28)7-5-22(40)39-14-27(31,32)15-39/h1,3-8,10,12,20H,9,11,13-15H2,(H2,33,38)(H,34,36)/b7-5+/t20-,26+,28-/m1/s1.
What are the key properties of (E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
(E)-3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one has a molecular weight of 597.60 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 118865837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).