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

C23H27F2N5O4S — CID 118865934

About 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

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 (PubChem CID 118865934) has the molecular formula C23H27F2N5O4S and a molecular weight of 507.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118865934
• Molecular Formula: C23H27F2N5O4S
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.18
• IUPAC Name: 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
• SMILES: COC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3cnc(OC[C@@H](C)OC)cn3)cc(F)c1F)N=C(N)S2
• InChI: InChI=1S/C23H27F2N5O4S/c1-12(33-4)10-34-18-9-27-16(8-28-18)20(31)29-13-5-14(19(25)15(24)6-13)22(2)17-7-23(17,11-32-3)35-21(26)30-22/h5-6,8-9,12,17H,7,10-11H2,1-4H3,(H2,26,30)(H,29,31)/t12-,17+,22-,23-/m1/s1
• InChIKey: DWGLGAMWZLYHSN-FUHSDSMVSA-N
• XLogP: 3.10
• TPSA: 120.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3cnc(OC[C@@H](C)OC)cn3)cc(F)c1F)N=C(N)S2.

What is the InChIKey of 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?

The InChIKey is DWGLGAMWZLYHSN-FUHSDSMVSA-N. The full InChI is InChI=1S/C23H27F2N5O4S/c1-12(33-4)10-34-18-9-27-16(8-28-18)20(31)29-13-5-14(19(25)15(24)6-13)22(2)17-7-23(17,11-32-3)35-21(26)30-22/h5-6,8-9,12,17H,7,10-11H2,1-4H3,(H2,26,30)(H,29,31)/t12-,17+,22-,23-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 507.56 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118865934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).