2-[4-[1'-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-7-yl]pyrazol-1-yl]-N-methylacetamide

C29H27F4N7O5 — CID 135203927

About 2-[4-[1'-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-7-yl]pyrazol-1-yl]-N-methylacetamide

2-[4-[1'-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-7-yl]pyrazol-1-yl]-N-methylacetamide (PubChem CID 135203927) has the molecular formula C29H27F4N7O5 and a molecular weight of 629.57 g/mol. Its IUPAC name is 2-[4-[1'-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-7-yl]pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[1'-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-7-yl]pyrazol-1-yl]-N-methylacetamide
• PubChem CID: 135203927
• Molecular Formula: C29H27F4N7O5
• Molecular Weight: 629.57 g/mol
• Exact Mass: 629.20
• IUPAC Name: 2-[4-[1'-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-7-yl]pyrazol-1-yl]-N-methylacetamide
• SMILES: CNC(=O)Cn1cc(-c2ccc3c(c2)NC(=O)CC32NC(=O)N(CC(=O)N(Cc3ccc(F)cc3)C(C)C(F)(F)F)C2=O)cn1
• InChI: InChI=1S/C29H27F4N7O5/c1-16(29(31,32)33)39(12-17-3-6-20(30)7-4-17)25(43)15-40-26(44)28(37-27(40)45)10-23(41)36-22-9-18(5-8-21(22)28)19-11-35-38(13-19)14-24(42)34-2/h3-9,11,13,16H,10,12,14-15H2,1-2H3,(H,34,42)(H,36,41)(H,37,45)
• InChIKey: SESRAGBISPELIE-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 145.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.57
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
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 2-[4-[1'-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-7-yl]pyrazol-1-yl]-N-methylacetamide?

The IUPAC name of 2-[4-[1'-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-7-yl]pyrazol-1-yl]-N-methylacetamide (CID 135203927) is 2-[4-[1'-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-7-yl]pyrazol-1-yl]-N-methylacetamide.

What is the SMILES notation for 2-[4-[1'-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-7-yl]pyrazol-1-yl]-N-methylacetamide?

The canonical SMILES for 2-[4-[1'-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-7-yl]pyrazol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(-c2ccc3c(c2)NC(=O)CC32NC(=O)N(CC(=O)N(Cc3ccc(F)cc3)C(C)C(F)(F)F)C2=O)cn1.

What is the InChIKey of 2-[4-[1'-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-7-yl]pyrazol-1-yl]-N-methylacetamide?

The InChIKey is SESRAGBISPELIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N7O5/c1-16(29(31,32)33)39(12-17-3-6-20(30)7-4-17)25(43)15-40-26(44)28(37-27(40)45)10-23(41)36-22-9-18(5-8-21(22)28)19-11-35-38(13-19)14-24(42)34-2/h3-9,11,13,16H,10,12,14-15H2,1-2H3,(H,34,42)(H,36,41)(H,37,45).

What are the key properties of 2-[4-[1'-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-7-yl]pyrazol-1-yl]-N-methylacetamide?

2-[4-[1'-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-7-yl]pyrazol-1-yl]-N-methylacetamide has a molecular weight of 629.57 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1'-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-7-yl]pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 135203927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).