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

C22H23FN6O3S — CID 172991496

IUPACN-[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
SMILES[2H]C([2H])([2H])OC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3ncc(OCC#C)nc3C)cnc1F)N=C(N)S2
InChIInChI=1S/C22H23FN6O3S/c1-5-6-32-16-10-25-17(12(2)27-16)19(30)28-13-7-14(18(23)26-9-13)21(3)15-8-22(15,11-31-4)33-20(24)29-21/h1,7,9-10,15H,6,8,11H2,2-4H3,(H2,24,29)(H,28,30)/t15-,21+,22+/m0/s1/i4D3
InChIKeyDOTNQRHMAHZRQZ-XGQQVNJVSA-N
MW473.55 g/mol
LogP2.27
Rot. Bonds8

About 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

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 (PubChem CID 172991496) has the molecular formula C22H23FN6O3S and a molecular weight of 473.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID172991496
Molecular FormulaC22H23FN6O3S
Molecular Weight473.55 g/mol
Exact Mass473.17
IUPAC NameN-[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
SMILES[2H]C([2H])([2H])OC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3ncc(OCC#C)nc3C)cnc1F)N=C(N)S2
InChIInChI=1S/C22H23FN6O3S/c1-5-6-32-16-10-25-17(12(2)27-16)19(30)28-13-7-14(18(23)26-9-13)21(3)15-8-22(15,11-31-4)33-20(24)29-21/h1,7,9-10,15H,6,8,11H2,2-4H3,(H2,24,29)(H,28,30)/t15-,21+,22+/m0/s1/i4D3
InChIKeyDOTNQRHMAHZRQZ-XGQQVNJVSA-N
XLogP2.27
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.27
H-Bond Donors ≤ 52
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 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 with MolForge

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Related Compounds

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-[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
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
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)-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
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
N-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118885043
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-[(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]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 118866025
N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118865930
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-(2,2-difluoroethoxy)pyrazine-2-carboxamide
CID 118866937

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])OC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3ncc(OCC#C)nc3C)cnc1F)N=C(N)S2.
What is the InChIKey of 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?
The InChIKey is DOTNQRHMAHZRQZ-XGQQVNJVSA-N. The full InChI is InChI=1S/C22H23FN6O3S/c1-5-6-32-16-10-25-17(12(2)27-16)19(30)28-13-7-14(18(23)26-9-13)21(3)15-8-22(15,11-31-4)33-20(24)29-21/h1,7,9-10,15H,6,8,11H2,2-4H3,(H2,24,29)(H,28,30)/t15-,21+,22+/m0/s1/i4D3.
What are the key properties of 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?
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 has a molecular weight of 473.55 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172991496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).