(2S)-1-[3-[[4-[2-(cyanomethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

C27H22F2N2O4S — CID 90384388

IUPAC(2S)-1-[3-[[4-[2-(cyanomethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESN#CCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1
InChIInChI=1S/C27H22F2N2O4S/c28-22-14-21(25(15-23(22)29)36-12-10-30)18-6-8-20(9-7-18)35-16-17-3-1-4-19(13-17)26(32)31-11-2-5-24(31)27(33)34/h1,3-4,6-9,13-15,24H,2,5,11-12,16H2,(H,33,34)/t24-/m0/s1
InChIKeyWRCATJVZTIEYMI-DEOSSOPVSA-N
MW508.55 g/mol
LogP5.52
Rot. Bonds8

About (2S)-1-[3-[[4-[2-(cyanomethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[[4-[2-(cyanomethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 90384388) has the molecular formula C27H22F2N2O4S and a molecular weight of 508.55 g/mol. Its IUPAC name is (2S)-1-[3-[[4-[2-(cyanomethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[4-[2-(cyanomethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID90384388
Molecular FormulaC27H22F2N2O4S
Molecular Weight508.55 g/mol
Exact Mass508.13
IUPAC Name(2S)-1-[3-[[4-[2-(cyanomethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESN#CCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1
InChIInChI=1S/C27H22F2N2O4S/c28-22-14-21(25(15-23(22)29)36-12-10-30)18-6-8-20(9-7-18)35-16-17-3-1-4-19(13-17)26(32)31-11-2-5-24(31)27(33)34/h1,3-4,6-9,13-15,24H,2,5,11-12,16H2,(H,33,34)/t24-/m0/s1
InChIKeyWRCATJVZTIEYMI-DEOSSOPVSA-N
XLogP5.52
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[4-[2-(cyanomethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[4-[2-(cyanomethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 90384388) is (2S)-1-[3-[[4-[2-(cyanomethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[4-[2-(cyanomethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[4-[2-(cyanomethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is N#CCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1.
What is the InChIKey of (2S)-1-[3-[[4-[2-(cyanomethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WRCATJVZTIEYMI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22F2N2O4S/c28-22-14-21(25(15-23(22)29)36-12-10-30)18-6-8-20(9-7-18)35-16-17-3-1-4-19(13-17)26(32)31-11-2-5-24(31)27(33)34/h1,3-4,6-9,13-15,24H,2,5,11-12,16H2,(H,33,34)/t24-/m0/s1.
What are the key properties of (2S)-1-[3-[[4-[2-(cyanomethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[4-[2-(cyanomethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 508.55 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[4-[2-(cyanomethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90384388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).