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

C27H31FN6O4 — CID 59495444

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

4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide (PubChem CID 59495444) has the molecular formula C27H31FN6O4 and a molecular weight of 522.58 g/mol. Its IUPAC name is 4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
• PubChem CID: 59495444
• Molecular Formula: C27H31FN6O4
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.24
• IUPAC Name: 4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccncc2C)c2cc(OCC)c(OC(C)C)cc2F)cc1
• InChI: InChI=1S/C27H31FN6O4/c1-5-37-22-12-20(21(28)13-23(22)38-15(2)3)24(32-18-8-6-17(7-9-18)25(29)30)27(36)34-33-26(35)19-10-11-31-14-16(19)4/h6-15,24,32H,5H2,1-4H3,(H3,29,30)(H,33,35)(H,34,36)
• InChIKey: KPCLJDXRWCMINM-UHFFFAOYSA-N
• XLogP: 3.61
• 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	522.58
LogP ≤ 5	3.61
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-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

The IUPAC name of 4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide (CID 59495444) is 4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide.

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

The canonical SMILES for 4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccncc2C)c2cc(OCC)c(OC(C)C)cc2F)cc1.

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

The InChIKey is KPCLJDXRWCMINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O4/c1-5-37-22-12-20(21(28)13-23(22)38-15(2)3)24(32-18-8-6-17(7-9-18)25(29)30)27(36)34-33-26(35)19-10-11-31-14-16(19)4/h6-15,24,32H,5H2,1-4H3,(H3,29,30)(H,33,35)(H,34,36).

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

4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide has a molecular weight of 522.58 g/mol, XLogP of 3.61, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 59495444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).