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

C21H18FN5O — CID 43903759

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

1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 43903759) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

• Compound Name: 1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
• PubChem CID: 43903759
• Molecular Formula: C21H18FN5O
• Molecular Weight: 375.41 g/mol
• Exact Mass: 375.15
• IUPAC Name: 1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one
• SMILES: CC1CC(=O)c2c(Nc3ccccc3F)nn(-c3nc4ccccc4[nH]3)c2C1
• InChI: InChI=1S/C21H18FN5O/c1-12-10-17-19(18(28)11-12)20(23-14-7-3-2-6-13(14)22)26-27(17)21-24-15-8-4-5-9-16(15)25-21/h2-9,12H,10-11H2,1H3,(H,23,26)(H,24,25)
• InChIKey: KGBFGFJIRWPMLZ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.41
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one (CID 43903759) is 1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one.

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

The canonical SMILES for 1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one is CC1CC(=O)c2c(Nc3ccccc3F)nn(-c3nc4ccccc4[nH]3)c2C1.

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

The InChIKey is KGBFGFJIRWPMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O/c1-12-10-17-19(18(28)11-12)20(23-14-7-3-2-6-13(14)22)26-27(17)21-24-15-8-4-5-9-16(15)25-21/h2-9,12H,10-11H2,1H3,(H,23,26)(H,24,25).

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

1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 375.41 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-benzimidazol-2-yl)-3-(2-fluoroanilino)-6-methyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 43903759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).