benzyl N-[3-ethyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]carbamate

C34H37F3N6O6S — CID 178065090

About benzyl N-[3-ethyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]carbamate

benzyl N-[3-ethyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]carbamate (PubChem CID 178065090) has the molecular formula C34H37F3N6O6S and a molecular weight of 714.77 g/mol. Its IUPAC name is benzyl N-[3-ethyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-ethyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]carbamate
• PubChem CID: 178065090
• Molecular Formula: C34H37F3N6O6S
• Molecular Weight: 714.77 g/mol
• Exact Mass: 714.24
• IUPAC Name: benzyl N-[3-ethyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]carbamate
• SMILES: CCc1nc2c(ccn2S(=O)(=O)c2ccc(C)cc2)nc1N(CC(=O)[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1CC)C(=O)OCc1ccccc1
• InChI: InChI=1S/C34H37F3N6O6S/c1-4-24-17-41(32(45)38-21-34(35,36)37)18-26(24)29(44)19-42(33(46)49-20-23-9-7-6-8-10-23)30-27(5-2)39-31-28(40-30)15-16-43(31)50(47,48)25-13-11-22(3)12-14-25/h6-16,24,26H,4-5,17-21H2,1-3H3,(H,38,45)/t24-,26+/m1/s1
• InChIKey: AQFUNKJNTSWAPP-RSXGOPAZSA-N
• XLogP: 5.48
• TPSA: 143.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.77
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-ethyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[3-ethyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]carbamate (CID 178065090) is benzyl N-[3-ethyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[3-ethyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[3-ethyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]carbamate is CCc1nc2c(ccn2S(=O)(=O)c2ccc(C)cc2)nc1N(CC(=O)[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1CC)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[3-ethyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]carbamate?

The InChIKey is AQFUNKJNTSWAPP-RSXGOPAZSA-N. The full InChI is InChI=1S/C34H37F3N6O6S/c1-4-24-17-41(32(45)38-21-34(35,36)37)18-26(24)29(44)19-42(33(46)49-20-23-9-7-6-8-10-23)30-27(5-2)39-31-28(40-30)15-16-43(31)50(47,48)25-13-11-22(3)12-14-25/h6-16,24,26H,4-5,17-21H2,1-3H3,(H,38,45)/t24-,26+/m1/s1.

What are the key properties of benzyl N-[3-ethyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]carbamate?

benzyl N-[3-ethyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]carbamate has a molecular weight of 714.77 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-ethyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 178065090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).