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

C23H24FN5O3S — CID 147248868

IUPAC2-[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
SMILESC#CCOc1cnc(C(=O)Cc2cnc(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)c(C)n1
InChIInChI=1S/C23H24FN5O3S/c1-5-6-32-18-11-26-19(13(2)28-18)16(30)8-14-7-15(20(24)27-10-14)22(3)17-9-23(17,12-31-4)33-21(25)29-22/h1,7,10-11,17H,6,8-9,12H2,2-4H3,(H2,25,29)/t17-,22+,23+/m0/s1
InChIKeyCMGVPQBHXQNBAV-JJEOQYAHSA-N
MW469.54 g/mol
LogP2.44
Rot. Bonds8

About 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

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 (PubChem CID 147248868) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID147248868
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Name2-[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
SMILESC#CCOc1cnc(C(=O)Cc2cnc(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)c(C)n1
InChIInChI=1S/C23H24FN5O3S/c1-5-6-32-18-11-26-19(13(2)28-18)16(30)8-14-7-15(20(24)27-10-14)22(3)17-9-23(17,12-31-4)33-21(25)29-22/h1,7,10-11,17H,6,8-9,12H2,2-4H3,(H2,25,29)/t17-,22+,23+/m0/s1
InChIKeyCMGVPQBHXQNBAV-JJEOQYAHSA-N
XLogP2.44
TPSA112.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(trideuteriomethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide
CID 172991496
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
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
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
N-[5-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118866203
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-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone
CID 160515281
(1S,5S,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 159027920
N-[5-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488153
(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
3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide
CID 172726939
N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488267

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCOc1cnc(C(=O)Cc2cnc(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)c(C)n1.
What is the InChIKey of 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?
The InChIKey is CMGVPQBHXQNBAV-JJEOQYAHSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-5-6-32-18-11-26-19(13(2)28-18)16(30)8-14-7-15(20(24)27-10-14)22(3)17-9-23(17,12-31-4)33-21(25)29-22/h1,7,10-11,17H,6,8-9,12H2,2-4H3,(H2,25,29)/t17-,22+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 469.54 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147248868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).