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

C27H27FN4O2 — CID 124979346

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

2-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid (PubChem CID 124979346) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid
• PubChem CID: 124979346
• Molecular Formula: C27H27FN4O2
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.21
• IUPAC Name: 2-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid
• SMILES: Cn1cc(CCCc2nc(N3CCC[C@@H]3c3cccc(F)c3)ncc2C(=O)O)c2ccccc21
• InChI: InChI=1S/C27H27FN4O2/c1-31-17-19(21-10-2-3-12-25(21)31)8-5-11-23-22(26(33)34)16-29-27(30-23)32-14-6-13-24(32)18-7-4-9-20(28)15-18/h2-4,7,9-10,12,15-17,24H,5-6,8,11,13-14H2,1H3,(H,33,34)/t24-/m1/s1
• InChIKey: MAQMMLNUTJBGSG-XMMPIXPASA-N
• XLogP: 5.32
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid (CID 124979346) is 2-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for 2-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid is Cn1cc(CCCc2nc(N3CCC[C@@H]3c3cccc(F)c3)ncc2C(=O)O)c2ccccc21.

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

The InChIKey is MAQMMLNUTJBGSG-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-31-17-19(21-10-2-3-12-25(21)31)8-5-11-23-22(26(33)34)16-29-27(30-23)32-14-6-13-24(32)18-7-4-9-20(28)15-18/h2-4,7,9-10,12,15-17,24H,5-6,8,11,13-14H2,1H3,(H,33,34)/t24-/m1/s1.

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

2-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid has a molecular weight of 458.54 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 124979346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).