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

C28H19F7N4O6-2 — CID 117075547

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

6-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate) (PubChem CID 117075547) has the molecular formula C28H19F7N4O6-2 and a molecular weight of 640.47 g/mol. Its IUPAC name is 6-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 6-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)
• PubChem CID: 117075547
• Molecular Formula: C28H19F7N4O6-2
• Molecular Weight: 640.47 g/mol
• Exact Mass: 640.12
• IUPAC Name: 6-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)
• SMILES: COc1ccc2c(c1)CC(c1nc3cc(-c4ccnc5[nH]ccc45)c(F)cc3[nH]1)CO2.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H19FN4O2.2C2HF3O2/c1-30-15-2-3-22-13(9-15)8-14(12-31-22)23-28-20-10-18(19(25)11-21(20)29-23)16-4-6-26-24-17(16)5-7-27-24;2*3-2(4,5)1(6)7/h2-7,9-11,14H,8,12H2,1H3,(H,26,27)(H,28,29);2*(H,6,7)/p-2
• InChIKey: IWCBDZMZSWDYTG-UHFFFAOYSA-L
• XLogP: 3.57
• TPSA: 156.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.47
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate) (CID 117075547) is 6-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate).

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

The canonical SMILES for 6-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate) is COc1ccc2c(c1)CC(c1nc3cc(-c4ccnc5[nH]ccc45)c(F)cc3[nH]1)CO2.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

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

The InChIKey is IWCBDZMZSWDYTG-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H19FN4O2.2C2HF3O2/c1-30-15-2-3-22-13(9-15)8-14(12-31-22)23-28-20-10-18(19(25)11-21(20)29-23)16-4-6-26-24-17(16)5-7-27-24;2*3-2(4,5)1(6)7/h2-7,9-11,14H,8,12H2,1H3,(H,26,27)(H,28,29);2*(H,6,7)/p-2.

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

6-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate) has a molecular weight of 640.47 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 117075547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).