2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole;2,2,2-trifluoroacetate

C27H21F4N4O3- — CID 117075440

About 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole;2,2,2-trifluoroacetate

2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole;2,2,2-trifluoroacetate (PubChem CID 117075440) has the molecular formula C27H21F4N4O3- and a molecular weight of 525.48 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole;2,2,2-trifluoroacetate
• PubChem CID: 117075440
• Molecular Formula: C27H21F4N4O3-
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.16
• IUPAC Name: 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole;2,2,2-trifluoroacetate
• SMILES: CCn1c(C2CCc3ccccc3O2)nc2cc(F)c(-c3ccnc4[nH]ccc34)cc21.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C25H21FN4O.C2HF3O2/c1-2-30-21-13-18(16-9-11-27-24-17(16)10-12-28-24)19(26)14-20(21)29-25(30)23-8-7-15-5-3-4-6-22(15)31-23;3-2(4,5)1(6)7/h3-6,9-14,23H,2,7-8H2,1H3,(H,27,28);(H,6,7)/p-1
• InChIKey: ZQTQQXDRZDLNHZ-UHFFFAOYSA-M
• XLogP: 5.10
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole;2,2,2-trifluoroacetate?

The IUPAC name of 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole;2,2,2-trifluoroacetate (CID 117075440) is 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole;2,2,2-trifluoroacetate?

The canonical SMILES for 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole;2,2,2-trifluoroacetate is CCn1c(C2CCc3ccccc3O2)nc2cc(F)c(-c3ccnc4[nH]ccc34)cc21.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole;2,2,2-trifluoroacetate?

The InChIKey is ZQTQQXDRZDLNHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21FN4O.C2HF3O2/c1-2-30-21-13-18(16-9-11-27-24-17(16)10-12-28-24)19(26)14-20(21)29-25(30)23-8-7-15-5-3-4-6-22(15)31-23;3-2(4,5)1(6)7/h3-6,9-14,23H,2,7-8H2,1H3,(H,27,28);(H,6,7)/p-1.

What are the key properties of 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole;2,2,2-trifluoroacetate?

2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole;2,2,2-trifluoroacetate has a molecular weight of 525.48 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-2H-chromen-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole;2,2,2-trifluoroacetate is sourced from PubChem (CID 117075440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).