4-[(2Z)-2-(3-bromo-4-fluoroanilino)-2-iodoiminoacetyl]-N-(6-cyano-5-methoxy-3-pyridinyl)piperidine-1-carboxamide

C21H19BrFIN6O3 — CID 126593109

About 4-[(2Z)-2-(3-bromo-4-fluoroanilino)-2-iodoiminoacetyl]-N-(6-cyano-5-methoxy-3-pyridinyl)piperidine-1-carboxamide

4-[(2Z)-2-(3-bromo-4-fluoroanilino)-2-iodoiminoacetyl]-N-(6-cyano-5-methoxy-3-pyridinyl)piperidine-1-carboxamide (PubChem CID 126593109) has the molecular formula C21H19BrFIN6O3 and a molecular weight of 629.23 g/mol. Its IUPAC name is 4-[(2Z)-2-(3-bromo-4-fluoroanilino)-2-iodoiminoacetyl]-N-(6-cyano-5-methoxy-3-pyridinyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(2Z)-2-(3-bromo-4-fluoroanilino)-2-iodoiminoacetyl]-N-(6-cyano-5-methoxy-3-pyridinyl)piperidine-1-carboxamide
• PubChem CID: 126593109
• Molecular Formula: C21H19BrFIN6O3
• Molecular Weight: 629.23 g/mol
• Exact Mass: 627.97
• IUPAC Name: 4-[(2Z)-2-(3-bromo-4-fluoroanilino)-2-iodoiminoacetyl]-N-(6-cyano-5-methoxy-3-pyridinyl)piperidine-1-carboxamide
• SMILES: COc1cc(NC(=O)N2CCC(C(=O)/C(=N/I)Nc3ccc(F)c(Br)c3)CC2)cnc1C#N
• InChI: InChI=1S/C21H19BrFIN6O3/c1-33-18-9-14(11-26-17(18)10-25)28-21(32)30-6-4-12(5-7-30)19(31)20(29-24)27-13-2-3-16(23)15(22)8-13/h2-3,8-9,11-12H,4-7H2,1H3,(H,27,29)(H,28,32)
• InChIKey: NSAKIJAPKYIIBL-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 119.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.23
LogP ≤ 5	4.54
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-(3-bromo-4-fluoroanilino)-2-iodoiminoacetyl]-N-(6-cyano-5-methoxy-3-pyridinyl)piperidine-1-carboxamide?

The IUPAC name of 4-[(2Z)-2-(3-bromo-4-fluoroanilino)-2-iodoiminoacetyl]-N-(6-cyano-5-methoxy-3-pyridinyl)piperidine-1-carboxamide (CID 126593109) is 4-[(2Z)-2-(3-bromo-4-fluoroanilino)-2-iodoiminoacetyl]-N-(6-cyano-5-methoxy-3-pyridinyl)piperidine-1-carboxamide.

What is the SMILES notation for 4-[(2Z)-2-(3-bromo-4-fluoroanilino)-2-iodoiminoacetyl]-N-(6-cyano-5-methoxy-3-pyridinyl)piperidine-1-carboxamide?

The canonical SMILES for 4-[(2Z)-2-(3-bromo-4-fluoroanilino)-2-iodoiminoacetyl]-N-(6-cyano-5-methoxy-3-pyridinyl)piperidine-1-carboxamide is COc1cc(NC(=O)N2CCC(C(=O)/C(=N/I)Nc3ccc(F)c(Br)c3)CC2)cnc1C#N.

What is the InChIKey of 4-[(2Z)-2-(3-bromo-4-fluoroanilino)-2-iodoiminoacetyl]-N-(6-cyano-5-methoxy-3-pyridinyl)piperidine-1-carboxamide?

The InChIKey is NSAKIJAPKYIIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFIN6O3/c1-33-18-9-14(11-26-17(18)10-25)28-21(32)30-6-4-12(5-7-30)19(31)20(29-24)27-13-2-3-16(23)15(22)8-13/h2-3,8-9,11-12H,4-7H2,1H3,(H,27,29)(H,28,32).

What are the key properties of 4-[(2Z)-2-(3-bromo-4-fluoroanilino)-2-iodoiminoacetyl]-N-(6-cyano-5-methoxy-3-pyridinyl)piperidine-1-carboxamide?

4-[(2Z)-2-(3-bromo-4-fluoroanilino)-2-iodoiminoacetyl]-N-(6-cyano-5-methoxy-3-pyridinyl)piperidine-1-carboxamide has a molecular weight of 629.23 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-(3-bromo-4-fluoroanilino)-2-iodoiminoacetyl]-N-(6-cyano-5-methoxy-3-pyridinyl)piperidine-1-carboxamide is sourced from PubChem (CID 126593109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).