1-(1H-benzimidazol-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one

C24H18FN5O2 — CID 43903781

About 1-(1H-benzimidazol-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one

1-(1H-benzimidazol-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 43903781) has the molecular formula C24H18FN5O2 and a molecular weight of 427.44 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

• Compound Name: 1-(1H-benzimidazol-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one
• PubChem CID: 43903781
• Molecular Formula: C24H18FN5O2
• Molecular Weight: 427.44 g/mol
• Exact Mass: 427.14
• IUPAC Name: 1-(1H-benzimidazol-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one
• SMILES: O=C1CC(c2ccco2)Cc2c1c(Nc1ccc(F)cc1)nn2-c1nc2ccccc2[nH]1
• InChI: InChI=1S/C24H18FN5O2/c25-15-7-9-16(10-8-15)26-23-22-19(12-14(13-20(22)31)21-6-3-11-32-21)30(29-23)24-27-17-4-1-2-5-18(17)28-24/h1-11,14H,12-13H2,(H,26,29)(H,27,28)
• InChIKey: ZDFUBBWVWSFKMW-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 88.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.44
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one?

The IUPAC name of 1-(1H-benzimidazol-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one (CID 43903781) is 1-(1H-benzimidazol-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one.

What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one?

The canonical SMILES for 1-(1H-benzimidazol-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one is O=C1CC(c2ccco2)Cc2c1c(Nc1ccc(F)cc1)nn2-c1nc2ccccc2[nH]1.

What is the InChIKey of 1-(1H-benzimidazol-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one?

The InChIKey is ZDFUBBWVWSFKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O2/c25-15-7-9-16(10-8-15)26-23-22-19(12-14(13-20(22)31)21-6-3-11-32-21)30(29-23)24-27-17-4-1-2-5-18(17)28-24/h1-11,14H,12-13H2,(H,26,29)(H,27,28).

What are the key properties of 1-(1H-benzimidazol-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one?

1-(1H-benzimidazol-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 427.44 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-benzimidazol-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 43903781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).