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

C23H21BrFN3O2 — CID 110161728

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

2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid (PubChem CID 110161728) has the molecular formula C23H21BrFN3O2 and a molecular weight of 470.34 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
• PubChem CID: 110161728
• Molecular Formula: C23H21BrFN3O2
• Molecular Weight: 470.34 g/mol
• Exact Mass: 469.08
• IUPAC Name: 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
• SMILES: O=C(O)c1cnc(N2CCCC2c2cccc(Br)c2)nc1CCc1ccc(F)cc1
• InChI: 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)
• InChIKey: JSVUXZWOYZPIJZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.34
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid (CID 110161728) is 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCCC2c2cccc(Br)c2)nc1CCc1ccc(F)cc1.

What is the InChIKey of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?

The InChIKey is JSVUXZWOYZPIJZ-UHFFFAOYSA-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).

What are the key properties of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?

2-[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-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 110161728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).