(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

C24H21F3N6OS — CID 118866581

IUPAC(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
SMILESCC#CCOc1cnc2c(Nc3ccc(F)c([C@@]4(CF)N=C(N)S[C@@]5(CF)C[C@H]54)c3)nccc2n1
InChIInChI=1S/C24H21F3N6OS/c1-2-3-8-34-19-11-30-20-17(32-19)6-7-29-21(20)31-14-4-5-16(27)15(9-14)24(13-26)18-10-23(18,12-25)35-22(28)33-24/h4-7,9,11,18H,8,10,12-13H2,1H3,(H2,28,33)(H,29,31)/t18-,23-,24-/m1/s1
InChIKeyURYGNWAQODMINB-DQMJNTIXSA-N
MW498.53 g/mol
LogP4.26
Rot. Bonds7

About (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

(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 (PubChem CID 118866581) has the molecular formula C24H21F3N6OS and a molecular weight of 498.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118866581
Molecular FormulaC24H21F3N6OS
Molecular Weight498.53 g/mol
Exact Mass498.14
IUPAC Name(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
SMILESCC#CCOc1cnc2c(Nc3ccc(F)c([C@@]4(CF)N=C(N)S[C@@]5(CF)C[C@H]54)c3)nccc2n1
InChIInChI=1S/C24H21F3N6OS/c1-2-3-8-34-19-11-30-20-17(32-19)6-7-29-21(20)31-14-4-5-16(27)15(9-14)24(13-26)18-10-23(18,12-25)35-22(28)33-24/h4-7,9,11,18H,8,10,12-13H2,1H3,(H2,28,33)(H,29,31)/t18-,23-,24-/m1/s1
InChIKeyURYGNWAQODMINB-DQMJNTIXSA-N
XLogP4.26
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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)-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
(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
(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 118568264
(4S,6R)-4-[2-fluoro-5-[[2-(2-methoxyethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-4,6-bis(fluoromethyl)-6-methyl-5H-1,3-thiazin-2-amine
CID 126488763
(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
(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-ethenyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 144972687
(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
(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
(1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 130435261

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC#CCOc1cnc2c(Nc3ccc(F)c([C@@]4(CF)N=C(N)S[C@@]5(CF)C[C@H]54)c3)nccc2n1.
What is the InChIKey of (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?
The InChIKey is URYGNWAQODMINB-DQMJNTIXSA-N. The full InChI is InChI=1S/C24H21F3N6OS/c1-2-3-8-34-19-11-30-20-17(32-19)6-7-29-21(20)31-14-4-5-16(27)15(9-14)24(13-26)18-10-23(18,12-25)35-22(28)33-24/h4-7,9,11,18H,8,10,12-13H2,1H3,(H2,28,33)(H,29,31)/t18-,23-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118866581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).