tert-butyl N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]-N-[5-(1-hydroxyethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate

C24H33F3N6O5 — CID 155573697

IUPACtert-butyl N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]-N-[5-(1-hydroxyethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1C(=O)CN(C(=O)OC(C)(C)C)c1cnc2c(ccn2C(C)O)n1
InChIInChI=1S/C24H33F3N6O5/c1-6-15-10-31(21(36)29-13-24(25,26)27)11-16(15)18(35)12-33(22(37)38-23(3,4)5)19-9-28-20-17(30-19)7-8-32(20)14(2)34/h7-9,14-16,34H,6,10-13H2,1-5H3,(H,29,36)/t14?,15-,16+/m1/s1
InChIKeyXPEFILDRAPLOOY-JAIYHHTPSA-N
MW542.56 g/mol
LogP3.48
Rot. Bonds7

About tert-butyl N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]-N-[5-(1-hydroxyethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate

tert-butyl N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]-N-[5-(1-hydroxyethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate (PubChem CID 155573697) has the molecular formula C24H33F3N6O5 and a molecular weight of 542.56 g/mol. Its IUPAC name is tert-butyl N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]-N-[5-(1-hydroxyethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]-N-[5-(1-hydroxyethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate
PubChem CID155573697
Molecular FormulaC24H33F3N6O5
Molecular Weight542.56 g/mol
Exact Mass542.25
IUPAC Nametert-butyl N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]-N-[5-(1-hydroxyethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1C(=O)CN(C(=O)OC(C)(C)C)c1cnc2c(ccn2C(C)O)n1
InChIInChI=1S/C24H33F3N6O5/c1-6-15-10-31(21(36)29-13-24(25,26)27)11-16(15)18(35)12-33(22(37)38-23(3,4)5)19-9-28-20-17(30-19)7-8-32(20)14(2)34/h7-9,14-16,34H,6,10-13H2,1-5H3,(H,29,36)/t14?,15-,16+/m1/s1
InChIKeyXPEFILDRAPLOOY-JAIYHHTPSA-N
XLogP3.48
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]-N-[5-(1-hydroxyethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]-N-[5-(1-hydroxyethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate (CID 155573697) is tert-butyl N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]-N-[5-(1-hydroxyethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]-N-[5-(1-hydroxyethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]-N-[5-(1-hydroxyethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate is CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1C(=O)CN(C(=O)OC(C)(C)C)c1cnc2c(ccn2C(C)O)n1.
What is the InChIKey of tert-butyl N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]-N-[5-(1-hydroxyethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The InChIKey is XPEFILDRAPLOOY-JAIYHHTPSA-N. The full InChI is InChI=1S/C24H33F3N6O5/c1-6-15-10-31(21(36)29-13-24(25,26)27)11-16(15)18(35)12-33(22(37)38-23(3,4)5)19-9-28-20-17(30-19)7-8-32(20)14(2)34/h7-9,14-16,34H,6,10-13H2,1-5H3,(H,29,36)/t14?,15-,16+/m1/s1.
What are the key properties of tert-butyl N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]-N-[5-(1-hydroxyethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate?
tert-butyl N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]-N-[5-(1-hydroxyethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate has a molecular weight of 542.56 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-2-oxoethyl]-N-[5-(1-hydroxyethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate is sourced from PubChem (CID 155573697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).