[(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidin-2-yl] N-(2,2,2-trifluoroethyl)carbamate

C18H15ClF3N5O4S — CID 90370633

IUPAC[(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidin-2-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESN#Cc1cncc(N2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2OC(=O)NCC(F)(F)F)n1
InChIInChI=1S/C18H15ClF3N5O4S/c19-13-3-1-2-4-14(13)32(29,30)12-5-16(31-17(28)25-10-18(20,21)22)27(9-12)15-8-24-7-11(6-23)26-15/h1-4,7-8,12,16H,5,9-10H2,(H,25,28)/t12-,16+/m0/s1
InChIKeyUIPZBICBYGHEJG-BLLLJJGKSA-N
MW489.86 g/mol
LogP2.67
Rot. Bonds5

About [(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidin-2-yl] N-(2,2,2-trifluoroethyl)carbamate

[(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidin-2-yl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 90370633) has the molecular formula C18H15ClF3N5O4S and a molecular weight of 489.86 g/mol. Its IUPAC name is [(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidin-2-yl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidin-2-yl] N-(2,2,2-trifluoroethyl)carbamate
PubChem CID90370633
Molecular FormulaC18H15ClF3N5O4S
Molecular Weight489.86 g/mol
Exact Mass489.05
IUPAC Name[(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidin-2-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESN#Cc1cncc(N2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2OC(=O)NCC(F)(F)F)n1
InChIInChI=1S/C18H15ClF3N5O4S/c19-13-3-1-2-4-14(13)32(29,30)12-5-16(31-17(28)25-10-18(20,21)22)27(9-12)15-8-24-7-11(6-23)26-15/h1-4,7-8,12,16H,5,9-10H2,(H,25,28)/t12-,16+/m0/s1
InChIKeyUIPZBICBYGHEJG-BLLLJJGKSA-N
XLogP2.67
TPSA125.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.86
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidin-2-yl] N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidin-2-yl] N-(2,2,2-trifluoroethyl)carbamate (CID 90370633) is [(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidin-2-yl] N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidin-2-yl] N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidin-2-yl] N-(2,2,2-trifluoroethyl)carbamate is N#Cc1cncc(N2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2OC(=O)NCC(F)(F)F)n1.
What is the InChIKey of [(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidin-2-yl] N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is UIPZBICBYGHEJG-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H15ClF3N5O4S/c19-13-3-1-2-4-14(13)32(29,30)12-5-16(31-17(28)25-10-18(20,21)22)27(9-12)15-8-24-7-11(6-23)26-15/h1-4,7-8,12,16H,5,9-10H2,(H,25,28)/t12-,16+/m0/s1.
What are the key properties of [(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidin-2-yl] N-(2,2,2-trifluoroethyl)carbamate?
[(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidin-2-yl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 489.86 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-(2-chlorophenyl)sulfonyl-1-(6-cyanopyrazin-2-yl)pyrrolidin-2-yl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 90370633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).