2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid

C23H21BrFN3O2 — CID 129455860

IUPAC2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC[C@@H]2c2cccc(Br)c2)nc1CCc1ccc(F)cc1
InChIInChI=1S/C23H21BrFN3O2/c24-17-4-1-3-16(13-17)21-5-2-12-28(21)23-26-14-19(22(29)30)20(27-23)11-8-15-6-9-18(25)10-7-15/h1,3-4,6-7,9-10,13-14,21H,2,5,8,11-12H2,(H,29,30)/t21-/m1/s1
InChIKeyJSVUXZWOYZPIJZ-OAQYLSRUSA-N
MW470.34 g/mol
LogP5.20
Rot. Bonds6

About 2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid

2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid (PubChem CID 129455860) has the molecular formula C23H21BrFN3O2 and a molecular weight of 470.34 g/mol. Its IUPAC name is 2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
PubChem CID129455860
Molecular FormulaC23H21BrFN3O2
Molecular Weight470.34 g/mol
Exact Mass469.08
IUPAC Name2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC[C@@H]2c2cccc(Br)c2)nc1CCc1ccc(F)cc1
InChIInChI=1S/C23H21BrFN3O2/c24-17-4-1-3-16(13-17)21-5-2-12-28(21)23-26-14-19(22(29)30)20(27-23)11-8-15-6-9-18(25)10-7-15/h1,3-4,6-7,9-10,13-14,21H,2,5,8,11-12H2,(H,29,30)/t21-/m1/s1
InChIKeyJSVUXZWOYZPIJZ-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid (CID 129455860) is 2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCC[C@@H]2c2cccc(Br)c2)nc1CCc1ccc(F)cc1.
What is the InChIKey of 2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
The InChIKey is JSVUXZWOYZPIJZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21BrFN3O2/c24-17-4-1-3-16(13-17)21-5-2-12-28(21)23-26-14-19(22(29)30)20(27-23)11-8-15-6-9-18(25)10-7-15/h1,3-4,6-7,9-10,13-14,21H,2,5,8,11-12H2,(H,29,30)/t21-/m1/s1.
What are the key properties of 2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
2-[(2R)-2-(3-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-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 129455860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).