(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

C31H28Cl2F2N4O4 — CID 67296966

IUPAC(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N(c2ccc(C(N)=O)c(C(N)=O)c2)[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H28Cl2F2N4O4/c1-30(2,3)13-23-31(14-36,20-10-7-15(32)11-22(20)34)24(18-5-4-6-21(33)25(18)35)26(29(42)43)39(23)16-8-9-17(27(37)40)19(12-16)28(38)41/h4-12,23-24,26H,13H2,1-3H3,(H2,37,40)(H2,38,41)(H,42,43)/t23-,24-,26+,31-/m0/s1
InChIKeyXSPWZZWXOTYBPG-ZWGSKESKSA-N
MW629.49 g/mol
LogP5.79
Rot. Bonds7

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 67296966) has the molecular formula C31H28Cl2F2N4O4 and a molecular weight of 629.49 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID67296966
Molecular FormulaC31H28Cl2F2N4O4
Molecular Weight629.49 g/mol
Exact Mass628.15
IUPAC Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N(c2ccc(C(N)=O)c(C(N)=O)c2)[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H28Cl2F2N4O4/c1-30(2,3)13-23-31(14-36,20-10-7-15(32)11-22(20)34)24(18-5-4-6-21(33)25(18)35)26(29(42)43)39(23)16-8-9-17(27(37)40)19(12-16)28(38)41/h4-12,23-24,26H,13H2,1-3H3,(H2,37,40)(H2,38,41)(H,42,43)/t23-,24-,26+,31-/m0/s1
InChIKeyXSPWZZWXOTYBPG-ZWGSKESKSA-N
XLogP5.79
TPSA150.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.49
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2R,3S,4R,5S)-1-(6-carbamoyl-2,4-difluoro-3-iodophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 87378276
1-[4-(aminomethyl)cyclohexyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 175872531
4-amino-2-fluorobenzamide;(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 172692495
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
CID 56602582
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;ethane
CID 138958210
2-[(2S,3R,4S)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]acetic acid
CID 51355303
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid
CID 123563538
(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidine-3-carbonitrile
CID 67124008
4-[[(2S,3R,4S)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 51355587
(5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile
CID 56932700

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (CID 67296966) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is CC(C)(C)C[C@@H]1N(c2ccc(C(N)=O)c(C(N)=O)c2)[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XSPWZZWXOTYBPG-ZWGSKESKSA-N. The full InChI is InChI=1S/C31H28Cl2F2N4O4/c1-30(2,3)13-23-31(14-36,20-10-7-15(32)11-22(20)34)24(18-5-4-6-21(33)25(18)35)26(29(42)43)39(23)16-8-9-17(27(37)40)19(12-16)28(38)41/h4-12,23-24,26H,13H2,1-3H3,(H2,37,40)(H2,38,41)(H,42,43)/t23-,24-,26+,31-/m0/s1.
What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 629.49 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3,4-dicarbamoylphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67296966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).