2-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid

C26H21F3N2O5S — CID 139450324

About 2-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid

2-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid (PubChem CID 139450324) has the molecular formula C26H21F3N2O5S and a molecular weight of 530.52 g/mol. Its IUPAC name is 2-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid
• PubChem CID: 139450324
• Molecular Formula: C26H21F3N2O5S
• Molecular Weight: 530.52 g/mol
• Exact Mass: 530.11
• IUPAC Name: 2-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid
• SMILES: CS(=O)(=O)c1ccc(-c2cc3c(cc2F)nc2n3C(c3ccccc3OC(F)F)CC2CC(=O)O)cc1
• InChI: InChI=1S/C26H21F3N2O5S/c1-37(34,35)16-8-6-14(7-9-16)18-12-22-20(13-19(18)27)30-25-15(11-24(32)33)10-21(31(22)25)17-4-2-3-5-23(17)36-26(28)29/h2-9,12-13,15,21,26H,10-11H2,1H3,(H,32,33)
• InChIKey: QYOJIBSBHPXFQB-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 98.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.52
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid?

The IUPAC name of 2-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid (CID 139450324) is 2-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid?

The canonical SMILES for 2-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid is CS(=O)(=O)c1ccc(-c2cc3c(cc2F)nc2n3C(c3ccccc3OC(F)F)CC2CC(=O)O)cc1.

What is the InChIKey of 2-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid?

The InChIKey is QYOJIBSBHPXFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O5S/c1-37(34,35)16-8-6-14(7-9-16)18-12-22-20(13-19(18)27)30-25-15(11-24(32)33)10-21(31(22)25)17-4-2-3-5-23(17)36-26(28)29/h2-9,12-13,15,21,26H,10-11H2,1H3,(H,32,33).

What are the key properties of 2-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid?

2-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid has a molecular weight of 530.52 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid is sourced from PubChem (CID 139450324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).