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

C23H20FN5O2 — CID 43903741

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

1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 43903741) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

• Compound Name: 1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one
• PubChem CID: 43903741
• Molecular Formula: C23H20FN5O2
• Molecular Weight: 417.44 g/mol
• Exact Mass: 417.16
• IUPAC Name: 1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one
• SMILES: Cc1cc(C)nc(-n2nc(Nc3ccc(F)cc3)c3c2CC(c2ccco2)CC3=O)n1
• InChI: InChI=1S/C23H20FN5O2/c1-13-10-14(2)26-23(25-13)29-18-11-15(20-4-3-9-31-20)12-19(30)21(18)22(28-29)27-17-7-5-16(24)6-8-17/h3-10,15H,11-12H2,1-2H3,(H,27,28)
• InChIKey: LETKCEXWJSZENP-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.44
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one (CID 43903741) is 1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one.

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

The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one is Cc1cc(C)nc(-n2nc(Nc3ccc(F)cc3)c3c2CC(c2ccco2)CC3=O)n1.

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

The InChIKey is LETKCEXWJSZENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-13-10-14(2)26-23(25-13)29-18-11-15(20-4-3-9-31-20)12-19(30)21(18)22(28-29)27-17-7-5-16(24)6-8-17/h3-10,15H,11-12H2,1-2H3,(H,27,28).

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

1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 417.44 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 43903741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).