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

C24H28FN5O3S — CID 126488666

About 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

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 (PubChem CID 126488666) has the molecular formula C24H28FN5O3S and a molecular weight of 485.59 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 126488666
• Molecular Formula: C24H28FN5O3S
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.19
• IUPAC Name: 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
• SMILES: COC[C@]12CC1[C@@](C)(c1cc(NC(=O)c3cnc(OCC4CCC4)cn3)ccc1F)N=C(N)S2
• InChI: InChI=1S/C24H28FN5O3S/c1-23(19-9-24(19,13-32-2)34-22(26)30-23)16-8-15(6-7-17(16)25)29-21(31)18-10-28-20(11-27-18)33-12-14-4-3-5-14/h6-8,10-11,14,19H,3-5,9,12-13H2,1-2H3,(H2,26,30)(H,29,31)/t19?,23-,24-/m1/s1
• InChIKey: HWUSIAHYMZBZHO-QLGUMYEUSA-N
• XLogP: 3.73
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC[C@]12CC1[C@@](C)(c1cc(NC(=O)c3cnc(OCC4CCC4)cn3)ccc1F)N=C(N)S2.

What is the InChIKey of 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?

The InChIKey is HWUSIAHYMZBZHO-QLGUMYEUSA-N. The full InChI is InChI=1S/C24H28FN5O3S/c1-23(19-9-24(19,13-32-2)34-22(26)30-23)16-8-15(6-7-17(16)25)29-21(31)18-10-28-20(11-27-18)33-12-14-4-3-5-14/h6-8,10-11,14,19H,3-5,9,12-13H2,1-2H3,(H2,26,30)(H,29,31)/t19?,23-,24-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 485.59 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 126488666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).