7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridine-2-carboxylic acid

C22H20ClF3N2O6 — CID 86720580

About 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridine-2-carboxylic acid

7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridine-2-carboxylic acid (PubChem CID 86720580) has the molecular formula C22H20ClF3N2O6 and a molecular weight of 500.86 g/mol. Its IUPAC name is 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridine-2-carboxylic acid
• PubChem CID: 86720580
• Molecular Formula: C22H20ClF3N2O6
• Molecular Weight: 500.86 g/mol
• Exact Mass: 500.10
• IUPAC Name: 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)n1c(C(=O)O)c(CCOc2ccc(OC(F)(F)F)cc2)c2ccnc(Cl)c21
• InChI: InChI=1S/C22H20ClF3N2O6/c1-21(2,3)34-20(31)28-16-14(8-10-27-18(16)23)15(17(28)19(29)30)9-11-32-12-4-6-13(7-5-12)33-22(24,25)26/h4-8,10H,9,11H2,1-3H3,(H,29,30)
• InChIKey: DLEYEVOHKPZWGG-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 99.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.86
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridine-2-carboxylic acid?

The IUPAC name of 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridine-2-carboxylic acid (CID 86720580) is 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridine-2-carboxylic acid.

What is the SMILES notation for 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridine-2-carboxylic acid?

The canonical SMILES for 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)n1c(C(=O)O)c(CCOc2ccc(OC(F)(F)F)cc2)c2ccnc(Cl)c21.

What is the InChIKey of 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridine-2-carboxylic acid?

The InChIKey is DLEYEVOHKPZWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O6/c1-21(2,3)34-20(31)28-16-14(8-10-27-18(16)23)15(17(28)19(29)30)9-11-32-12-4-6-13(7-5-12)33-22(24,25)26/h4-8,10H,9,11H2,1-3H3,(H,29,30).

What are the key properties of 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridine-2-carboxylic acid?

7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridine-2-carboxylic acid has a molecular weight of 500.86 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 86720580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).