N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide

C25H24F2N6O3S — CID 118866286

About N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide

N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide (PubChem CID 118866286) has the molecular formula C25H24F2N6O3S and a molecular weight of 526.57 g/mol. Its IUPAC name is N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
• PubChem CID: 118866286
• Molecular Formula: C25H24F2N6O3S
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.16
• IUPAC Name: N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
• SMILES: C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)S[C@@]4(/C=C/C(=O)N(C)C)C[C@H]43)c2)cn1
• InChI: InChI=1S/C25H24F2N6O3S/c1-4-9-36-20-13-29-18(12-30-20)22(35)31-15-5-6-17(27)16(10-15)25(14-26)19-11-24(19,37-23(28)32-25)8-7-21(34)33(2)3/h1,5-8,10,12-13,19H,9,11,14H2,2-3H3,(H2,28,32)(H,31,35)/b8-7+/t19-,24+,25-/m1/s1
• InChIKey: GZYRQCRYXGTKID-FQLHDJSZSA-N
• XLogP: 2.51
• TPSA: 122.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?

The IUPAC name of N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide (CID 118866286) is N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide.

What is the SMILES notation for N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?

The canonical SMILES for N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide is C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)S[C@@]4(/C=C/C(=O)N(C)C)C[C@H]43)c2)cn1.

What is the InChIKey of N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?

The InChIKey is GZYRQCRYXGTKID-FQLHDJSZSA-N. The full InChI is InChI=1S/C25H24F2N6O3S/c1-4-9-36-20-13-29-18(12-30-20)22(35)31-15-5-6-17(27)16(10-15)25(14-26)19-11-24(19,37-23(28)32-25)8-7-21(34)33(2)3/h1,5-8,10,12-13,19H,9,11,14H2,2-3H3,(H2,28,32)(H,31,35)/b8-7+/t19-,24+,25-/m1/s1.

What are the key properties of N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?

N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide has a molecular weight of 526.57 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 118866286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).