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

C24H24Cl2F2N2O2 — CID 51355303

IUPAC2-[(2S,3R,4S)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]acetic acid
SMILESCC(C)(C)C[C@@H]1N(CC(=O)O)C[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C24H24Cl2F2N2O2/c1-23(2,3)10-20-24(13-29,16-8-7-14(25)9-19(16)27)17(11-30(20)12-21(31)32)15-5-4-6-18(26)22(15)28/h4-9,17,20H,10-12H2,1-3H3,(H,31,32)/t17-,20+,24-/m1/s1
InChIKeyRSSFCGHOFLWWST-VWQFJMCTSA-N
MW481.37 g/mol
LogP6.02
Rot. Bonds5

About 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

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 (PubChem CID 51355303) has the molecular formula C24H24Cl2F2N2O2 and a molecular weight of 481.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(2S,3R,4S)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]acetic acid
PubChem CID51355303
Molecular FormulaC24H24Cl2F2N2O2
Molecular Weight481.37 g/mol
Exact Mass480.12
IUPAC Name2-[(2S,3R,4S)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]acetic acid
SMILESCC(C)(C)C[C@@H]1N(CC(=O)O)C[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C24H24Cl2F2N2O2/c1-23(2,3)10-20-24(13-29,16-8-7-14(25)9-19(16)27)17(11-30(20)12-21(31)32)15-5-4-6-18(26)22(15)28/h4-9,17,20H,10-12H2,1-3H3,(H,31,32)/t17-,20+,24-/m1/s1
InChIKeyRSSFCGHOFLWWST-VWQFJMCTSA-N
XLogP6.02
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.37
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2,2-dihydroxyethyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 123490694
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
3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid
CID 75631950
(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
(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile
CID 173046068
(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
(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
(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 58222861
(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide
CID 51356969
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C[C@@H]1N(CC(=O)O)C[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of 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?
The InChIKey is RSSFCGHOFLWWST-VWQFJMCTSA-N. The full InChI is InChI=1S/C24H24Cl2F2N2O2/c1-23(2,3)10-20-24(13-29,16-8-7-14(25)9-19(16)27)17(11-30(20)12-21(31)32)15-5-4-6-18(26)22(15)28/h4-9,17,20H,10-12H2,1-3H3,(H,31,32)/t17-,20+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 481.37 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51355303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).