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

C23H24FN5O3S — CID 118866754

IUPACN-[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
SMILESC#C[C@H](C)Oc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)cn1
InChIInChI=1S/C23H24FN5O3S/c1-5-13(2)32-19-11-26-17(10-27-19)20(30)28-14-6-7-16(24)15(8-14)22(3)18-9-23(18,12-31-4)33-21(25)29-22/h1,6-8,10-11,13,18H,9,12H2,2-4H3,(H2,25,29)(H,28,30)/t13-,18-,22-,23+/m0/s1
InChIKeyDOQSBJAMPNILGM-XDKBPWDISA-N
MW469.54 g/mol
LogP2.95
Rot. Bonds7

About 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

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 (PubChem CID 118866754) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID118866754
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC NameN-[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
SMILESC#C[C@H](C)Oc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)cn1
InChIInChI=1S/C23H24FN5O3S/c1-5-13(2)32-19-11-26-17(10-27-19)20(30)28-14-6-7-16(24)15(8-14)22(3)18-9-23(18,12-31-4)33-21(25)29-22/h1,6-8,10-11,13,18H,9,12H2,2-4H3,(H2,25,29)(H,28,30)/t13-,18-,22-,23+/m0/s1
InChIKeyDOQSBJAMPNILGM-XDKBPWDISA-N
XLogP2.95
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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)-1-methoxypropan-2-yl]oxypyrazine-2-carboxamide
CID 118866243
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-[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
N-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide
CID 126488666
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-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide
CID 118866137
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-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 118866726
N-[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]-5-[(2R)-2-methoxypropoxy]pyrazine-2-carboxamide
CID 118865934
N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 118866462
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,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[[(1S)-2,2-difluorocyclopropyl]methoxy]pyrazine-2-carboxamide
CID 118871892
N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide
CID 118866783
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-5-methyl-N-propan-2-yl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118865849

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C[C@H](C)Oc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)cn1.
What is the InChIKey of 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?
The InChIKey is DOQSBJAMPNILGM-XDKBPWDISA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-5-13(2)32-19-11-26-17(10-27-19)20(30)28-14-6-7-16(24)15(8-14)22(3)18-9-23(18,12-31-4)33-21(25)29-22/h1,6-8,10-11,13,18H,9,12H2,2-4H3,(H2,25,29)(H,28,30)/t13-,18-,22-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 469.54 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118866754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).