1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea

C29H28F2N4O2 — CID 122424601

About 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea

1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea (PubChem CID 122424601) has the molecular formula C29H28F2N4O2 and a molecular weight of 502.57 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea
• PubChem CID: 122424601
• Molecular Formula: C29H28F2N4O2
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2cc3cc(F)ccc3nc2-c2ccccc2)[C@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C29H28F2N4O2/c1-37-13-12-35-17-24(20-8-5-9-22(30)14-20)27(18-35)34-29(36)33-26-16-21-15-23(31)10-11-25(21)32-28(26)19-6-3-2-4-7-19/h2-11,14-16,24,27H,12-13,17-18H2,1H3,(H2,33,34,36)/t24-,27+/m0/s1
• InChIKey: BAGZONSDGYBCKC-RPLLCQBOSA-N
• XLogP: 5.42
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea?

The IUPAC name of 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea (CID 122424601) is 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea.

What is the SMILES notation for 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea?

The canonical SMILES for 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea is COCCN1C[C@@H](NC(=O)Nc2cc3cc(F)ccc3nc2-c2ccccc2)[C@H](c2cccc(F)c2)C1.

What is the InChIKey of 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea?

The InChIKey is BAGZONSDGYBCKC-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H28F2N4O2/c1-37-13-12-35-17-24(20-8-5-9-22(30)14-20)27(18-35)34-29(36)33-26-16-21-15-23(31)10-11-25(21)32-28(26)19-6-3-2-4-7-19/h2-11,14-16,24,27H,12-13,17-18H2,1H3,(H2,33,34,36)/t24-,27+/m0/s1.

What are the key properties of 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea?

1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea has a molecular weight of 502.57 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea is sourced from PubChem (CID 122424601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).