5-N-[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl]-4-N-cyclopropyl-1H-imidazole-4,5-dicarboxamide

C24H26ClF2N5O3 — CID 122679396

About 5-N-[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl]-4-N-cyclopropyl-1H-imidazole-4,5-dicarboxamide

5-N-[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl]-4-N-cyclopropyl-1H-imidazole-4,5-dicarboxamide (PubChem CID 122679396) has the molecular formula C24H26ClF2N5O3 and a molecular weight of 505.95 g/mol. Its IUPAC name is 5-N-[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl]-4-N-cyclopropyl-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl]-4-N-cyclopropyl-1H-imidazole-4,5-dicarboxamide
• PubChem CID: 122679396
• Molecular Formula: C24H26ClF2N5O3
• Molecular Weight: 505.95 g/mol
• Exact Mass: 505.17
• IUPAC Name: 5-N-[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl]-4-N-cyclopropyl-1H-imidazole-4,5-dicarboxamide
• SMILES: O=C(NC1CC1)c1nc[nH]c1C(=O)NC1CCC2(CCCN(c3cc(F)c(F)cc3Cl)C2=O)CC1
• InChI: InChI=1S/C24H26ClF2N5O3/c25-15-10-16(26)17(27)11-18(15)32-9-1-6-24(23(32)35)7-4-14(5-8-24)31-22(34)20-19(28-12-29-20)21(33)30-13-2-3-13/h10-14H,1-9H2,(H,28,29)(H,30,33)(H,31,34)
• InChIKey: JLULDDBBZVNUIU-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.95
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl]-4-N-cyclopropyl-1H-imidazole-4,5-dicarboxamide?

The IUPAC name of 5-N-[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl]-4-N-cyclopropyl-1H-imidazole-4,5-dicarboxamide (CID 122679396) is 5-N-[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl]-4-N-cyclopropyl-1H-imidazole-4,5-dicarboxamide.

What is the SMILES notation for 5-N-[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl]-4-N-cyclopropyl-1H-imidazole-4,5-dicarboxamide?

The canonical SMILES for 5-N-[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl]-4-N-cyclopropyl-1H-imidazole-4,5-dicarboxamide is O=C(NC1CC1)c1nc[nH]c1C(=O)NC1CCC2(CCCN(c3cc(F)c(F)cc3Cl)C2=O)CC1.

What is the InChIKey of 5-N-[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl]-4-N-cyclopropyl-1H-imidazole-4,5-dicarboxamide?

The InChIKey is JLULDDBBZVNUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N5O3/c25-15-10-16(26)17(27)11-18(15)32-9-1-6-24(23(32)35)7-4-14(5-8-24)31-22(34)20-19(28-12-29-20)21(33)30-13-2-3-13/h10-14H,1-9H2,(H,28,29)(H,30,33)(H,31,34).

What are the key properties of 5-N-[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl]-4-N-cyclopropyl-1H-imidazole-4,5-dicarboxamide?

5-N-[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl]-4-N-cyclopropyl-1H-imidazole-4,5-dicarboxamide has a molecular weight of 505.95 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[2-(2-chloro-4,5-difluorophenyl)-1-oxo-2-azaspiro[5.5]undecan-9-yl]-4-N-cyclopropyl-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 122679396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).