N-[5-[(2Z)-2-[(3,3-difluorocyclobutyl)hydrazinylidene]ethanimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular hydrogen;hydroiodide

C21H23F2IN6O — CID 176677204

About N-[5-[(2Z)-2-[(3,3-difluorocyclobutyl)hydrazinylidene]ethanimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular hydrogen;hydroiodide

N-[5-[(2Z)-2-[(3,3-difluorocyclobutyl)hydrazinylidene]ethanimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular hydrogen;hydroiodide (PubChem CID 176677204) has the molecular formula C21H23F2IN6O and a molecular weight of 540.36 g/mol. Its IUPAC name is N-[5-[(2Z)-2-[(3,3-difluorocyclobutyl)hydrazinylidene]ethanimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular hydrogen;hydroiodide.

Molecular Properties

• Compound Name: N-[5-[(2Z)-2-[(3,3-difluorocyclobutyl)hydrazinylidene]ethanimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular hydrogen;hydroiodide
• PubChem CID: 176677204
• Molecular Formula: C21H23F2IN6O
• Molecular Weight: 540.36 g/mol
• Exact Mass: 540.09
• IUPAC Name: N-[5-[(2Z)-2-[(3,3-difluorocyclobutyl)hydrazinylidene]ethanimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular hydrogen;hydroiodide
• SMILES: I.[H]/N=C(\C=N/NC1CC(F)(F)C1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1.[H][H]
• InChI: InChI=1S/C21H20F2N6O.HI.H2/c1-13-5-6-14(16(24)11-26-28-15-9-21(22,23)10-15)8-17(13)27-20(30)18-12-25-19-4-2-3-7-29(18)19;;/h2-8,11-12,15,24,28H,9-10H2,1H3,(H,27,30);2*1H/b24-16+,26-11-
• InChIKey: KDZLOKUQATVLGZ-OIAYYGNJSA-N
• XLogP: 4.50
• TPSA: 94.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.36
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2Z)-2-[(3,3-difluorocyclobutyl)hydrazinylidene]ethanimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular hydrogen;hydroiodide?

The IUPAC name of N-[5-[(2Z)-2-[(3,3-difluorocyclobutyl)hydrazinylidene]ethanimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular hydrogen;hydroiodide (CID 176677204) is N-[5-[(2Z)-2-[(3,3-difluorocyclobutyl)hydrazinylidene]ethanimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular hydrogen;hydroiodide.

What is the SMILES notation for N-[5-[(2Z)-2-[(3,3-difluorocyclobutyl)hydrazinylidene]ethanimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular hydrogen;hydroiodide?

The canonical SMILES for N-[5-[(2Z)-2-[(3,3-difluorocyclobutyl)hydrazinylidene]ethanimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular hydrogen;hydroiodide is I.[H]/N=C(\C=N/NC1CC(F)(F)C1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1.[H][H].

What is the InChIKey of N-[5-[(2Z)-2-[(3,3-difluorocyclobutyl)hydrazinylidene]ethanimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular hydrogen;hydroiodide?

The InChIKey is KDZLOKUQATVLGZ-OIAYYGNJSA-N. The full InChI is InChI=1S/C21H20F2N6O.HI.H2/c1-13-5-6-14(16(24)11-26-28-15-9-21(22,23)10-15)8-17(13)27-20(30)18-12-25-19-4-2-3-7-29(18)19;;/h2-8,11-12,15,24,28H,9-10H2,1H3,(H,27,30);2*1H/b24-16+,26-11-;;.

What are the key properties of N-[5-[(2Z)-2-[(3,3-difluorocyclobutyl)hydrazinylidene]ethanimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular hydrogen;hydroiodide?

N-[5-[(2Z)-2-[(3,3-difluorocyclobutyl)hydrazinylidene]ethanimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular hydrogen;hydroiodide has a molecular weight of 540.36 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2Z)-2-[(3,3-difluorocyclobutyl)hydrazinylidene]ethanimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular hydrogen;hydroiodide is sourced from PubChem (CID 176677204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).