benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-1-carboxylate

C31H30F3N5O6S — CID 175675320

IUPACbenzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)CN(C(=O)C(F)(F)F)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C31H30F3N5O6S/c1-3-22-16-37(30(42)45-19-21-7-5-4-6-8-21)17-24(22)26(40)18-38(29(41)31(32,33)34)27-15-35-28-25(36-27)13-14-39(28)46(43,44)23-11-9-20(2)10-12-23/h4-15,22,24H,3,16-19H2,1-2H3/t22-,24+/m1/s1
InChIKeyIWQOLHHTZPCQAG-VWNXMTODSA-N
MW657.67 g/mol
LogP4.74
Rot. Bonds9

About benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-1-carboxylate

benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-1-carboxylate (PubChem CID 175675320) has the molecular formula C31H30F3N5O6S and a molecular weight of 657.67 g/mol. Its IUPAC name is benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-1-carboxylate
PubChem CID175675320
Molecular FormulaC31H30F3N5O6S
Molecular Weight657.67 g/mol
Exact Mass657.19
IUPAC Namebenzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)CN(C(=O)C(F)(F)F)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C31H30F3N5O6S/c1-3-22-16-37(30(42)45-19-21-7-5-4-6-8-21)17-24(22)26(40)18-38(29(41)31(32,33)34)27-15-35-28-25(36-27)13-14-39(28)46(43,44)23-11-9-20(2)10-12-23/h4-15,22,24H,3,16-19H2,1-2H3/t22-,24+/m1/s1
InChIKeyIWQOLHHTZPCQAG-VWNXMTODSA-N
XLogP4.74
TPSA131.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.67
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-1-carboxylate (CID 175675320) is benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-1-carboxylate is CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)CN(C(=O)C(F)(F)F)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-1-carboxylate?
The InChIKey is IWQOLHHTZPCQAG-VWNXMTODSA-N. The full InChI is InChI=1S/C31H30F3N5O6S/c1-3-22-16-37(30(42)45-19-21-7-5-4-6-8-21)17-24(22)26(40)18-38(29(41)31(32,33)34)27-15-35-28-25(36-27)13-14-39(28)46(43,44)23-11-9-20(2)10-12-23/h4-15,22,24H,3,16-19H2,1-2H3/t22-,24+/m1/s1.
What are the key properties of benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-1-carboxylate?
benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 657.67 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175675320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).