2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid

C23H21BrFN3O2 — CID 129457074

IUPAC2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC[C@@H]2c2ccc(Br)cc2)nc1CCc1ccc(F)cc1
InChIInChI=1S/C23H21BrFN3O2/c24-17-8-6-16(7-9-17)21-2-1-13-28(21)23-26-14-19(22(29)30)20(27-23)12-5-15-3-10-18(25)11-4-15/h3-4,6-11,14,21H,1-2,5,12-13H2,(H,29,30)/t21-/m1/s1
InChIKeyOBMPRQFZLIWJTP-OAQYLSRUSA-N
MW470.34 g/mol
LogP5.20
Rot. Bonds6

About 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid

2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid (PubChem CID 129457074) has the molecular formula C23H21BrFN3O2 and a molecular weight of 470.34 g/mol. Its IUPAC name is 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
PubChem CID129457074
Molecular FormulaC23H21BrFN3O2
Molecular Weight470.34 g/mol
Exact Mass469.08
IUPAC Name2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC[C@@H]2c2ccc(Br)cc2)nc1CCc1ccc(F)cc1
InChIInChI=1S/C23H21BrFN3O2/c24-17-8-6-16(7-9-17)21-2-1-13-28(21)23-26-14-19(22(29)30)20(27-23)12-5-15-3-10-18(25)11-4-15/h3-4,6-11,14,21H,1-2,5,12-13H2,(H,29,30)/t21-/m1/s1
InChIKeyOBMPRQFZLIWJTP-OAQYLSRUSA-N
XLogP5.20
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129455860
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110161728
2-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129455728
2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 132774116
2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 124972114
2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 175657031
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110165855
4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 124970419
2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 132779513
2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[2-(3-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110161723
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 110165893
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 110165901

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid (CID 129457074) is 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCC[C@@H]2c2ccc(Br)cc2)nc1CCc1ccc(F)cc1.
What is the InChIKey of 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
The InChIKey is OBMPRQFZLIWJTP-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21BrFN3O2/c24-17-8-6-16(7-9-17)21-2-1-13-28(21)23-26-14-19(22(29)30)20(27-23)12-5-15-3-10-18(25)11-4-15/h3-4,6-11,14,21H,1-2,5,12-13H2,(H,29,30)/t21-/m1/s1.
What are the key properties of 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid has a molecular weight of 470.34 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 129457074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).