3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid

C25H26Cl2F2N2O2 — CID 75631950

IUPAC3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid
SMILESCC(C)(C)CC1CN(CCC(=O)O)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C25H26Cl2F2N2O2/c1-24(2,3)12-15-13-31(10-9-21(32)33)23(17-5-4-6-19(27)22(17)29)25(15,14-30)18-8-7-16(26)11-20(18)28/h4-8,11,15,23H,9-10,12-13H2,1-3H3,(H,32,33)
InChIKeyZYPGRMHSHJRQCR-UHFFFAOYSA-N
MW495.40 g/mol
LogP6.62
Rot. Bonds6

About 3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid

3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 75631950) has the molecular formula C25H26Cl2F2N2O2 and a molecular weight of 495.40 g/mol. Its IUPAC name is 3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid
PubChem CID75631950
Molecular FormulaC25H26Cl2F2N2O2
Molecular Weight495.40 g/mol
Exact Mass494.13
IUPAC Name3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid
SMILESCC(C)(C)CC1CN(CCC(=O)O)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C25H26Cl2F2N2O2/c1-24(2,3)12-15-13-31(10-9-21(32)33)23(17-5-4-6-19(27)22(17)29)25(15,14-30)18-8-7-16(26)11-20(18)28/h4-8,11,15,23H,9-10,12-13H2,1-3H3,(H,32,33)
InChIKeyZYPGRMHSHJRQCR-UHFFFAOYSA-N
XLogP6.62
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-formylpyrrolidine-3-carbonitrile
CID 173046068
3-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 51354449
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
(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
(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 58222861
2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 75631467
2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-[(6-oxo-2,3-dihydro-1H-pyridin-3-yl)sulfonyl]pyrrolidine-3-carbonitrile
CID 67115111
4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2,2-dihydroxyethyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 123490694
methyl 4-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]-2-methoxybenzoate
CID 51357251
(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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid (CID 75631950) is 3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid is CC(C)(C)CC1CN(CCC(=O)O)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of 3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid?
The InChIKey is ZYPGRMHSHJRQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2F2N2O2/c1-24(2,3)12-15-13-31(10-9-21(32)33)23(17-5-4-6-19(27)22(17)29)25(15,14-30)18-8-7-16(26)11-20(18)28/h4-8,11,15,23H,9-10,12-13H2,1-3H3,(H,32,33).
What are the key properties of 3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid?
3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 495.40 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 75631950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).