N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-1H-imidazole-4-carboxamide

C24H21ClF2N6O3 — CID 118419405

About N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-1H-imidazole-4-carboxamide

N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-1H-imidazole-4-carboxamide (PubChem CID 118419405) has the molecular formula C24H21ClF2N6O3 and a molecular weight of 514.92 g/mol. Its IUPAC name is N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-1H-imidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-1H-imidazole-4-carboxamide
• PubChem CID: 118419405
• Molecular Formula: C24H21ClF2N6O3
• Molecular Weight: 514.92 g/mol
• Exact Mass: 514.13
• IUPAC Name: N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-1H-imidazole-4-carboxamide
• SMILES: CN1CC2(C1)CN(C(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c3cc(F)c(F)cc3Cl)cc1)C2
• InChI: InChI=1S/C24H21ClF2N6O3/c1-32-8-24(9-32)10-33(11-24)23(36)20-19(28-12-29-20)22(35)31-14-4-2-13(3-5-14)30-21(34)15-6-17(26)18(27)7-16(15)25/h2-7,12H,8-11H2,1H3,(H,28,29)(H,30,34)(H,31,35)
• InChIKey: ZGEVGPZBXHZAQA-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 110.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.92
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-1H-imidazole-4-carboxamide?

The IUPAC name of N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-1H-imidazole-4-carboxamide (CID 118419405) is N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-1H-imidazole-4-carboxamide.

What is the SMILES notation for N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-1H-imidazole-4-carboxamide?

The canonical SMILES for N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-1H-imidazole-4-carboxamide is CN1CC2(C1)CN(C(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c3cc(F)c(F)cc3Cl)cc1)C2.

What is the InChIKey of N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-1H-imidazole-4-carboxamide?

The InChIKey is ZGEVGPZBXHZAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N6O3/c1-32-8-24(9-32)10-33(11-24)23(36)20-19(28-12-29-20)22(35)31-14-4-2-13(3-5-14)30-21(34)15-6-17(26)18(27)7-16(15)25/h2-7,12H,8-11H2,1H3,(H,28,29)(H,30,34)(H,31,35).

What are the key properties of N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-1H-imidazole-4-carboxamide?

N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-1H-imidazole-4-carboxamide has a molecular weight of 514.92 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-1H-imidazole-4-carboxamide is sourced from PubChem (CID 118419405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).