2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid

C30H32FN3O7 — CID 142658213

About 2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid

2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid (PubChem CID 142658213) has the molecular formula C30H32FN3O7 and a molecular weight of 565.60 g/mol. Its IUPAC name is 2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid
• PubChem CID: 142658213
• Molecular Formula: C30H32FN3O7
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.22
• IUPAC Name: 2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid
• SMILES: COc1cc(CC(=O)N2CC(F)CC2COc2c(OC)cccc2C(=O)O)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C30H32FN3O7/c1-18-7-4-5-9-23(18)32-30(38)33-24-12-11-19(13-26(24)40-3)14-27(35)34-16-20(31)15-21(34)17-41-28-22(29(36)37)8-6-10-25(28)39-2/h4-13,20-21H,14-17H2,1-3H3,(H,36,37)(H2,32,33,38)
• InChIKey: JWARGRXVKLXBSN-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid?

The IUPAC name of 2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid (CID 142658213) is 2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid.

What is the SMILES notation for 2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid?

The canonical SMILES for 2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid is COc1cc(CC(=O)N2CC(F)CC2COc2c(OC)cccc2C(=O)O)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid?

The InChIKey is JWARGRXVKLXBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O7/c1-18-7-4-5-9-23(18)32-30(38)33-24-12-11-19(13-26(24)40-3)14-27(35)34-16-20(31)15-21(34)17-41-28-22(29(36)37)8-6-10-25(28)39-2/h4-13,20-21H,14-17H2,1-3H3,(H,36,37)(H2,32,33,38).

What are the key properties of 2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid?

2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid has a molecular weight of 565.60 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 142658213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).