2-[[(3R)-3-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid

C28H27ClF2N4O3 — CID 165174658

About 2-[[(3R)-3-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid

2-[[(3R)-3-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid (PubChem CID 165174658) has the molecular formula C28H27ClF2N4O3 and a molecular weight of 541.00 g/mol. Its IUPAC name is 2-[[(3R)-3-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(3R)-3-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid
• PubChem CID: 165174658
• Molecular Formula: C28H27ClF2N4O3
• Molecular Weight: 541.00 g/mol
• Exact Mass: 540.17
• IUPAC Name: 2-[[(3R)-3-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid
• SMILES: CCn1c(CN2CC[C@@H](Nc3ccc(F)c(OCc4ccc(Cl)cc4F)c3)C2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C28H27ClF2N4O3/c1-2-35-25-11-17(28(36)37)4-8-24(25)33-27(35)15-34-10-9-21(14-34)32-20-6-7-22(30)26(13-20)38-16-18-3-5-19(29)12-23(18)31/h3-8,11-13,21,32H,2,9-10,14-16H2,1H3,(H,36,37)/t21-/m1/s1
• InChIKey: OEOLEGHCTFLPMV-OAQYLSRUSA-N
• XLogP: 5.95
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.00
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(3R)-3-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid (CID 165174658) is 2-[[(3R)-3-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(3R)-3-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(3R)-3-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid is CCn1c(CN2CC[C@@H](Nc3ccc(F)c(OCc4ccc(Cl)cc4F)c3)C2)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[(3R)-3-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid?

The InChIKey is OEOLEGHCTFLPMV-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H27ClF2N4O3/c1-2-35-25-11-17(28(36)37)4-8-24(25)33-27(35)15-34-10-9-21(14-34)32-20-6-7-22(30)26(13-20)38-16-18-3-5-19(29)12-23(18)31/h3-8,11-13,21,32H,2,9-10,14-16H2,1H3,(H,36,37)/t21-/m1/s1.

What are the key properties of 2-[[(3R)-3-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid?

2-[[(3R)-3-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid has a molecular weight of 541.00 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R)-3-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluoroanilino]pyrrolidin-1-yl]methyl]-3-ethylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 165174658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).