4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide

C33H30F2N6O2 — CID 142299295

About 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide

4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide (PubChem CID 142299295) has the molecular formula C33H30F2N6O2 and a molecular weight of 580.64 g/mol. Its IUPAC name is 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide
• PubChem CID: 142299295
• Molecular Formula: C33H30F2N6O2
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.24
• IUPAC Name: 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1C(=O)NC(Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1F
• InChI: InChI=1S/C33H30F2N6O2/c1-21(2)43-31-18-25(39-32(36)29-5-3-4-14-38-29)11-13-27(31)33(42)40-30(19-41-16-15-37-20-41)26-12-8-23(17-28(26)35)22-6-9-24(34)10-7-22/h3-18,20-21,30H,19H2,1-2H3,(H2,36,39)(H,40,42)
• InChIKey: VYAQIVMGWLMLJB-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 107.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide?

The IUPAC name of 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide (CID 142299295) is 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide.

What is the SMILES notation for 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide?

The canonical SMILES for 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide is CC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1C(=O)NC(Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1F.

What is the InChIKey of 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide?

The InChIKey is VYAQIVMGWLMLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N6O2/c1-21(2)43-31-18-25(39-32(36)29-5-3-4-14-38-29)11-13-27(31)33(42)40-30(19-41-16-15-37-20-41)26-12-8-23(17-28(26)35)22-6-9-24(34)10-7-22/h3-18,20-21,30H,19H2,1-2H3,(H2,36,39)(H,40,42).

What are the key properties of 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide?

4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide has a molecular weight of 580.64 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[amino(pyridin-2-yl)methylidene]amino]-N-[1-[2-fluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 142299295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).