3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

C21H21BrClFN2O2S — CID 67367092

IUPAC3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)CC1NC(C(=O)O)C(c2cc(Br)cs2)C1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C21H21BrClFN2O2S/c1-20(2,3)8-16-21(10-25,13-5-4-12(23)7-14(13)24)17(18(26-16)19(27)28)15-6-11(22)9-29-15/h4-7,9,16-18,26H,8H2,1-3H3,(H,27,28)
InChIKeyRNYOZNUJUACKCQ-UHFFFAOYSA-N
MW499.83 g/mol
LogP5.71
Rot. Bonds4

About 3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 67367092) has the molecular formula C21H21BrClFN2O2S and a molecular weight of 499.83 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID67367092
Molecular FormulaC21H21BrClFN2O2S
Molecular Weight499.83 g/mol
Exact Mass498.02
IUPAC Name3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)CC1NC(C(=O)O)C(c2cc(Br)cs2)C1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C21H21BrClFN2O2S/c1-20(2,3)8-16-21(10-25,13-5-4-12(23)7-14(13)24)17(18(26-16)19(27)28)15-6-11(22)9-29-15/h4-7,9,16-18,26H,8H2,1-3H3,(H,27,28)
InChIKeyRNYOZNUJUACKCQ-UHFFFAOYSA-N
XLogP5.71
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.83
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (CID 67367092) is 3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is CC(C)(C)CC1NC(C(=O)O)C(c2cc(Br)cs2)C1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is RNYOZNUJUACKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClFN2O2S/c1-20(2,3)8-16-21(10-25,13-5-4-12(23)7-14(13)24)17(18(26-16)19(27)28)15-6-11(22)9-29-15/h4-7,9,16-18,26H,8H2,1-3H3,(H,27,28).
What are the key properties of 3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 499.83 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67367092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).