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

C21H22F3N5O3S — CID 118866937

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-(2,2-difluoroethoxy)pyrazine-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-(2,2-difluoroethoxy)pyrazine-2-carboxamide (PubChem CID 118866937) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 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-(2,2-difluoroethoxy)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118866937
• Molecular Formula: C21H22F3N5O3S
• Molecular Weight: 481.50 g/mol
• Exact Mass: 481.14
• IUPAC Name: 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
• SMILES: COC[C@]12C[C@H]1[C@](C)(c1cc(NC(=O)c3cnc(OCC(F)F)cn3)ccc1F)N=C(N)S2
• InChI: InChI=1S/C21H22F3N5O3S/c1-20(15-6-21(15,10-31-2)33-19(25)29-20)12-5-11(3-4-13(12)22)28-18(30)14-7-27-17(8-26-14)32-9-16(23)24/h3-5,7-8,15-16H,6,9-10H2,1-2H3,(H2,25,29)(H,28,30)/t15-,20-,21+/m0/s1
• InChIKey: PCEGZDCSGKYRGF-ONGXBYRLSA-N
• XLogP: 3.19
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.50
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2,2-difluoroethoxy)pyrazine-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-(2,2-difluoroethoxy)pyrazine-2-carboxamide (CID 118866937) 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-(2,2-difluoroethoxy)pyrazine-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-(2,2-difluoroethoxy)pyrazine-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-(2,2-difluoroethoxy)pyrazine-2-carboxamide is COC[C@]12C[C@H]1[C@](C)(c1cc(NC(=O)c3cnc(OCC(F)F)cn3)ccc1F)N=C(N)S2.

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-(2,2-difluoroethoxy)pyrazine-2-carboxamide?

The InChIKey is PCEGZDCSGKYRGF-ONGXBYRLSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-20(15-6-21(15,10-31-2)33-19(25)29-20)12-5-11(3-4-13(12)22)28-18(30)14-7-27-17(8-26-14)32-9-16(23)24/h3-5,7-8,15-16H,6,9-10H2,1-2H3,(H2,25,29)(H,28,30)/t15-,20-,21+/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-(2,2-difluoroethoxy)pyrazine-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-(2,2-difluoroethoxy)pyrazine-2-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 3.19, 8 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-(2,2-difluoroethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 118866937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).