1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea

C24H27FN4O2 — CID 163703215

About 1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea

1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea (PubChem CID 163703215) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea.

Molecular Properties

• Compound Name: 1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea
• PubChem CID: 163703215
• Molecular Formula: C24H27FN4O2
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.21
• IUPAC Name: 1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea
• SMILES: COCCN1CC(c2cccc(F)c2)[C@H](NC(=O)Nc2cc3ccccc3nc2C)C1
• InChI: InChI=1S/C24H27FN4O2/c1-16-22(13-18-6-3-4-9-21(18)26-16)27-24(30)28-23-15-29(10-11-31-2)14-20(23)17-7-5-8-19(25)12-17/h3-9,12-13,20,23H,10-11,14-15H2,1-2H3,(H2,27,28,30)/t20?,23-/m1/s1
• InChIKey: KCVFPZRUCVIASM-GWQXNCQPSA-N
• XLogP: 3.92
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.50
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea?

The IUPAC name of 1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea (CID 163703215) is 1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea.

What is the SMILES notation for 1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea?

The canonical SMILES for 1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea is COCCN1CC(c2cccc(F)c2)[C@H](NC(=O)Nc2cc3ccccc3nc2C)C1.

What is the InChIKey of 1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea?

The InChIKey is KCVFPZRUCVIASM-GWQXNCQPSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-16-22(13-18-6-3-4-9-21(18)26-16)27-24(30)28-23-15-29(10-11-31-2)14-20(23)17-7-5-8-19(25)12-17/h3-9,12-13,20,23H,10-11,14-15H2,1-2H3,(H2,27,28,30)/t20?,23-/m1/s1.

What are the key properties of 1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea?

1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea has a molecular weight of 422.50 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea is sourced from PubChem (CID 163703215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).