2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazin-2-yl]ethanone

C24H23F3N4O2S — CID 149444463

IUPAC2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazin-2-yl]ethanone
SMILESC#C[C@H](C)Oc1cnc(C(=O)Cc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(CF)C[C@H]43)c2)c(C)n1
InChIInChI=1S/C24H23F3N4O2S/c1-5-12(2)33-19-10-29-21(13(3)30-19)17(32)8-14-6-15(20(27)16(26)7-14)23(4)18-9-24(18,11-25)34-22(28)31-23/h1,6-7,10,12,18H,8-9,11H2,2-4H3,(H2,28,31)/t12-,18-,23+,24+/m0/s1
InChIKeyYWKFNZAWBRZPRZ-LRTAVRQNSA-N
MW488.54 g/mol
LogP3.89
Rot. Bonds7

About 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazin-2-yl]ethanone

2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazin-2-yl]ethanone (PubChem CID 149444463) has the molecular formula C24H23F3N4O2S and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazin-2-yl]ethanone.

Molecular Properties

Compound Name2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazin-2-yl]ethanone
PubChem CID149444463
Molecular FormulaC24H23F3N4O2S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazin-2-yl]ethanone
SMILESC#C[C@H](C)Oc1cnc(C(=O)Cc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(CF)C[C@H]43)c2)c(C)n1
InChIInChI=1S/C24H23F3N4O2S/c1-5-12(2)33-19-10-29-21(13(3)30-19)17(32)8-14-6-15(20(27)16(26)7-14)23(4)18-9-24(18,11-25)34-22(28)31-23/h1,6-7,10,12,18H,8-9,11H2,2-4H3,(H2,28,31)/t12-,18-,23+,24+/m0/s1
InChIKeyYWKFNZAWBRZPRZ-LRTAVRQNSA-N
XLogP3.89
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazin-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(3-chloro-5-prop-2-ynoxy-2-pyridinyl)ethanone
CID 158539639
2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethanone
CID 149438048
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide
CID 118866884
2-[5-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-(3-methyl-5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 147248868
N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 118866772
(1S,5S)-5-(5-amino-2,3-difluorophenyl)-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126487951
(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)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-prop-2-ynoxypyridine-2-carboxamide
CID 126488522
N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide
CID 126487743
(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
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-[(2S)-but-3-yn-2-yl]oxypyrazine-2-carboxamide
CID 118866754
N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide
CID 118866266

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazin-2-yl]ethanone?
The IUPAC name of 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazin-2-yl]ethanone (CID 149444463) is 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazin-2-yl]ethanone.
What is the SMILES notation for 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazin-2-yl]ethanone?
The canonical SMILES for 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazin-2-yl]ethanone is C#C[C@H](C)Oc1cnc(C(=O)Cc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(CF)C[C@H]43)c2)c(C)n1.
What is the InChIKey of 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazin-2-yl]ethanone?
The InChIKey is YWKFNZAWBRZPRZ-LRTAVRQNSA-N. The full InChI is InChI=1S/C24H23F3N4O2S/c1-5-12(2)33-19-10-29-21(13(3)30-19)17(32)8-14-6-15(20(27)16(26)7-14)23(4)18-9-24(18,11-25)34-22(28)31-23/h1,6-7,10,12,18H,8-9,11H2,2-4H3,(H2,28,31)/t12-,18-,23+,24+/m0/s1.
What are the key properties of 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazin-2-yl]ethanone?
2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazin-2-yl]ethanone has a molecular weight of 488.54 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazin-2-yl]ethanone is sourced from PubChem (CID 149444463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).