methyl 2-[4-[(4-fluorophenyl)methyl-[2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]cyclohexylidene]acetate

C33H34FN5O5 — CID 154403937

About methyl 2-[4-[(4-fluorophenyl)methyl-[2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]cyclohexylidene]acetate

methyl 2-[4-[(4-fluorophenyl)methyl-[2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]cyclohexylidene]acetate (PubChem CID 154403937) has the molecular formula C33H34FN5O5 and a molecular weight of 599.66 g/mol. Its IUPAC name is methyl 2-[4-[(4-fluorophenyl)methyl-[2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]cyclohexylidene]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(4-fluorophenyl)methyl-[2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]cyclohexylidene]acetate
• PubChem CID: 154403937
• Molecular Formula: C33H34FN5O5
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.25
• IUPAC Name: methyl 2-[4-[(4-fluorophenyl)methyl-[2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]cyclohexylidene]acetate
• SMILES: COC(=O)C=C1CCC(N(Cc2ccc(F)cc2)C(=O)CN2C(=O)N[C@]3(CCc4cc(-c5cnn(C)c5)ccc43)C2=O)CC1
• InChI: InChI=1S/C33H34FN5O5/c1-37-19-25(17-35-37)23-7-12-28-24(16-23)13-14-33(28)31(42)39(32(43)36-33)20-29(40)38(18-22-3-8-26(34)9-4-22)27-10-5-21(6-11-27)15-30(41)44-2/h3-4,7-9,12,15-17,19,27H,5-6,10-11,13-14,18,20H2,1-2H3,(H,36,43)/b21-15-/t27?,33-/m0/s1
• InChIKey: UPBGNRVITIBIBC-XQUVTPGGSA-N
• XLogP: 3.99
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-fluorophenyl)methyl-[2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]cyclohexylidene]acetate?

The IUPAC name of methyl 2-[4-[(4-fluorophenyl)methyl-[2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]cyclohexylidene]acetate (CID 154403937) is methyl 2-[4-[(4-fluorophenyl)methyl-[2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]cyclohexylidene]acetate.

What is the SMILES notation for methyl 2-[4-[(4-fluorophenyl)methyl-[2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]cyclohexylidene]acetate?

The canonical SMILES for methyl 2-[4-[(4-fluorophenyl)methyl-[2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]cyclohexylidene]acetate is COC(=O)C=C1CCC(N(Cc2ccc(F)cc2)C(=O)CN2C(=O)N[C@]3(CCc4cc(-c5cnn(C)c5)ccc43)C2=O)CC1.

What is the InChIKey of methyl 2-[4-[(4-fluorophenyl)methyl-[2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]cyclohexylidene]acetate?

The InChIKey is UPBGNRVITIBIBC-XQUVTPGGSA-N. The full InChI is InChI=1S/C33H34FN5O5/c1-37-19-25(17-35-37)23-7-12-28-24(16-23)13-14-33(28)31(42)39(32(43)36-33)20-29(40)38(18-22-3-8-26(34)9-4-22)27-10-5-21(6-11-27)15-30(41)44-2/h3-4,7-9,12,15-17,19,27H,5-6,10-11,13-14,18,20H2,1-2H3,(H,36,43)/b21-15-/t27?,33-/m0/s1.

What are the key properties of methyl 2-[4-[(4-fluorophenyl)methyl-[2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]cyclohexylidene]acetate?

methyl 2-[4-[(4-fluorophenyl)methyl-[2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]cyclohexylidene]acetate has a molecular weight of 599.66 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(4-fluorophenyl)methyl-[2-[(3S)-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetyl]amino]cyclohexylidene]acetate is sourced from PubChem (CID 154403937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).