4-[[2-[2-(3-bromopyridine-4-carbonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide

C26H28BrFN6O4 — CID 59495555

About 4-[[2-[2-(3-bromopyridine-4-carbonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide

4-[[2-[2-(3-bromopyridine-4-carbonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide (PubChem CID 59495555) has the molecular formula C26H28BrFN6O4 and a molecular weight of 587.45 g/mol. Its IUPAC name is 4-[[2-[2-(3-bromopyridine-4-carbonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[2-[2-(3-bromopyridine-4-carbonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
• PubChem CID: 59495555
• Molecular Formula: C26H28BrFN6O4
• Molecular Weight: 587.45 g/mol
• Exact Mass: 586.13
• IUPAC Name: 4-[[2-[2-(3-bromopyridine-4-carbonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccncc2Br)c2cc(OCC)c(OC(C)C)cc2F)cc1
• InChI: InChI=1S/C26H28BrFN6O4/c1-4-37-21-11-18(20(28)12-22(21)38-14(2)3)23(32-16-7-5-15(6-8-16)24(29)30)26(36)34-33-25(35)17-9-10-31-13-19(17)27/h5-14,23,32H,4H2,1-3H3,(H3,29,30)(H,33,35)(H,34,36)
• InChIKey: DDBDGRUGPJXXHX-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 151.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.45
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(3-bromopyridine-4-carbonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

The IUPAC name of 4-[[2-[2-(3-bromopyridine-4-carbonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide (CID 59495555) is 4-[[2-[2-(3-bromopyridine-4-carbonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide.

What is the SMILES notation for 4-[[2-[2-(3-bromopyridine-4-carbonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

The canonical SMILES for 4-[[2-[2-(3-bromopyridine-4-carbonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccncc2Br)c2cc(OCC)c(OC(C)C)cc2F)cc1.

What is the InChIKey of 4-[[2-[2-(3-bromopyridine-4-carbonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

The InChIKey is DDBDGRUGPJXXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN6O4/c1-4-37-21-11-18(20(28)12-22(21)38-14(2)3)23(32-16-7-5-15(6-8-16)24(29)30)26(36)34-33-25(35)17-9-10-31-13-19(17)27/h5-14,23,32H,4H2,1-3H3,(H3,29,30)(H,33,35)(H,34,36).

What are the key properties of 4-[[2-[2-(3-bromopyridine-4-carbonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

4-[[2-[2-(3-bromopyridine-4-carbonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide has a molecular weight of 587.45 g/mol, XLogP of 4.07, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(3-bromopyridine-4-carbonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 59495555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).