6-[2-[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C32H26FN5O4 — CID 149098223

About 6-[2-[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione

6-[2-[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 149098223) has the molecular formula C32H26FN5O4 and a molecular weight of 563.59 g/mol. Its IUPAC name is 6-[2-[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

• Compound Name: 6-[2-[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione
• PubChem CID: 149098223
• Molecular Formula: C32H26FN5O4
• Molecular Weight: 563.59 g/mol
• Exact Mass: 563.20
• IUPAC Name: 6-[2-[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione
• SMILES: Cc1cc(-n2ncc(C(=O)C3=Cc4cc(C)c(N5C(=O)NC6(CC6)C5=O)cc4C3)c2N)ccc1Oc1ccccc1F
• InChI: InChI=1S/C32H26FN5O4/c1-17-11-19-13-21(14-20(19)15-25(17)37-30(40)32(9-10-32)36-31(37)41)28(39)23-16-35-38(29(23)34)22-7-8-26(18(2)12-22)42-27-6-4-3-5-24(27)33/h3-8,11-13,15-16H,9-10,14,34H2,1-2H3,(H,36,41)
• InChIKey: QUAHFELFIRTDEX-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 119.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.59
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The IUPAC name of 6-[2-[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 149098223) is 6-[2-[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

What is the SMILES notation for 6-[2-[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The canonical SMILES for 6-[2-[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione is Cc1cc(-n2ncc(C(=O)C3=Cc4cc(C)c(N5C(=O)NC6(CC6)C5=O)cc4C3)c2N)ccc1Oc1ccccc1F.

What is the InChIKey of 6-[2-[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The InChIKey is QUAHFELFIRTDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O4/c1-17-11-19-13-21(14-20(19)15-25(17)37-30(40)32(9-10-32)36-31(37)41)28(39)23-16-35-38(29(23)34)22-7-8-26(18(2)12-22)42-27-6-4-3-5-24(27)33/h3-8,11-13,15-16H,9-10,14,34H2,1-2H3,(H,36,41).

What are the key properties of 6-[2-[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

6-[2-[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 563.59 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 149098223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).