5-[1-[2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-5-oxo-4H-imidazol-1-yl]-2-methoxyethyl]-2-chloro-N'-methanimidoylbenzenecarboximidamide

C24H22ClF3N8O2 — CID 142559013

About 5-[1-[2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-5-oxo-4H-imidazol-1-yl]-2-methoxyethyl]-2-chloro-N'-methanimidoylbenzenecarboximidamide

5-[1-[2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-5-oxo-4H-imidazol-1-yl]-2-methoxyethyl]-2-chloro-N'-methanimidoylbenzenecarboximidamide (PubChem CID 142559013) has the molecular formula C24H22ClF3N8O2 and a molecular weight of 546.94 g/mol. Its IUPAC name is 5-[1-[2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-5-oxo-4H-imidazol-1-yl]-2-methoxyethyl]-2-chloro-N'-methanimidoylbenzenecarboximidamide.

Molecular Properties

• Compound Name: 5-[1-[2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-5-oxo-4H-imidazol-1-yl]-2-methoxyethyl]-2-chloro-N'-methanimidoylbenzenecarboximidamide
• PubChem CID: 142559013
• Molecular Formula: C24H22ClF3N8O2
• Molecular Weight: 546.94 g/mol
• Exact Mass: 546.15
• IUPAC Name: 5-[1-[2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-5-oxo-4H-imidazol-1-yl]-2-methoxyethyl]-2-chloro-N'-methanimidoylbenzenecarboximidamide
• SMILES: [H]/N=C/N=C(\N)c1cc(C(COC)N2C(=O)C(c3ccc(-c4cnn(C(F)F)c4)cc3F)N=C2N)ccc1Cl
• InChI: InChI=1S/C24H22ClF3N8O2/c1-38-10-19(13-3-5-17(25)16(6-13)21(30)32-11-29)36-22(37)20(34-24(36)31)15-4-2-12(7-18(15)26)14-8-33-35(9-14)23(27)28/h2-9,11,19-20,23H,10H2,1H3,(H2,31,34)(H3,29,30,32)
• InChIKey: YRXPUYXVXPRAFZ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 147.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.94
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-5-oxo-4H-imidazol-1-yl]-2-methoxyethyl]-2-chloro-N'-methanimidoylbenzenecarboximidamide?

The IUPAC name of 5-[1-[2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-5-oxo-4H-imidazol-1-yl]-2-methoxyethyl]-2-chloro-N'-methanimidoylbenzenecarboximidamide (CID 142559013) is 5-[1-[2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-5-oxo-4H-imidazol-1-yl]-2-methoxyethyl]-2-chloro-N'-methanimidoylbenzenecarboximidamide.

What is the SMILES notation for 5-[1-[2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-5-oxo-4H-imidazol-1-yl]-2-methoxyethyl]-2-chloro-N'-methanimidoylbenzenecarboximidamide?

The canonical SMILES for 5-[1-[2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-5-oxo-4H-imidazol-1-yl]-2-methoxyethyl]-2-chloro-N'-methanimidoylbenzenecarboximidamide is [H]/N=C/N=C(\N)c1cc(C(COC)N2C(=O)C(c3ccc(-c4cnn(C(F)F)c4)cc3F)N=C2N)ccc1Cl.

What is the InChIKey of 5-[1-[2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-5-oxo-4H-imidazol-1-yl]-2-methoxyethyl]-2-chloro-N'-methanimidoylbenzenecarboximidamide?

The InChIKey is YRXPUYXVXPRAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N8O2/c1-38-10-19(13-3-5-17(25)16(6-13)21(30)32-11-29)36-22(37)20(34-24(36)31)15-4-2-12(7-18(15)26)14-8-33-35(9-14)23(27)28/h2-9,11,19-20,23H,10H2,1H3,(H2,31,34)(H3,29,30,32).

What are the key properties of 5-[1-[2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-5-oxo-4H-imidazol-1-yl]-2-methoxyethyl]-2-chloro-N'-methanimidoylbenzenecarboximidamide?

5-[1-[2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-5-oxo-4H-imidazol-1-yl]-2-methoxyethyl]-2-chloro-N'-methanimidoylbenzenecarboximidamide has a molecular weight of 546.94 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-5-oxo-4H-imidazol-1-yl]-2-methoxyethyl]-2-chloro-N'-methanimidoylbenzenecarboximidamide is sourced from PubChem (CID 142559013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).