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

C21H18F7N5O2S — CID 118866025

About 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

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 (PubChem CID 118866025) has the molecular formula C21H18F7N5O2S and a molecular weight of 537.46 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118866025
• Molecular Formula: C21H18F7N5O2S
• Molecular Weight: 537.46 g/mol
• Exact Mass: 537.11
• IUPAC Name: 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
• SMILES: Cc1nc(OCC(F)(F)F)cnc1C(=O)Nc1cc(F)c(F)c([C@@]2(C)N=C(N)S[C@@]3(C(F)F)C[C@@H]23)c1
• InChI: InChI=1S/C21H18F7N5O2S/c1-8-15(30-6-13(31-8)35-7-21(26,27)28)16(34)32-9-3-10(14(23)11(22)4-9)19(2)12-5-20(12,17(24)25)36-18(29)33-19/h3-4,6,12,17H,5,7H2,1-2H3,(H2,29,33)(H,32,34)/t12-,19+,20-/m0/s1
• InChIKey: GLGMIEBZFULKPV-KNMUDHKVSA-N
• XLogP: 4.56
• TPSA: 102.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.46
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1nc(OCC(F)(F)F)cnc1C(=O)Nc1cc(F)c(F)c([C@@]2(C)N=C(N)S[C@@]3(C(F)F)C[C@@H]23)c1.

What is the InChIKey of 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?

The InChIKey is GLGMIEBZFULKPV-KNMUDHKVSA-N. The full InChI is InChI=1S/C21H18F7N5O2S/c1-8-15(30-6-13(31-8)35-7-21(26,27)28)16(34)32-9-3-10(14(23)11(22)4-9)19(2)12-5-20(12,17(24)25)36-18(29)33-19/h3-4,6,12,17H,5,7H2,1-2H3,(H2,29,33)(H,32,34)/t12-,19+,20-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 537.46 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118866025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).