4-[[2-[2-(3-chloropyridine-4-carbonyl)hydrazinyl]-1-(2-fluoro-5-hydroxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide

C24H24ClFN6O4 — CID 143213010

About 4-[[2-[2-(3-chloropyridine-4-carbonyl)hydrazinyl]-1-(2-fluoro-5-hydroxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide

4-[[2-[2-(3-chloropyridine-4-carbonyl)hydrazinyl]-1-(2-fluoro-5-hydroxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide (PubChem CID 143213010) has the molecular formula C24H24ClFN6O4 and a molecular weight of 514.95 g/mol. Its IUPAC name is 4-[[2-[2-(3-chloropyridine-4-carbonyl)hydrazinyl]-1-(2-fluoro-5-hydroxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[2-[2-(3-chloropyridine-4-carbonyl)hydrazinyl]-1-(2-fluoro-5-hydroxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
• PubChem CID: 143213010
• Molecular Formula: C24H24ClFN6O4
• Molecular Weight: 514.95 g/mol
• Exact Mass: 514.15
• IUPAC Name: 4-[[2-[2-(3-chloropyridine-4-carbonyl)hydrazinyl]-1-(2-fluoro-5-hydroxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccncc2Cl)c2cc(O)cc(OCCC)c2F)cc1
• InChI: InChI=1S/C24H24ClFN6O4/c1-2-9-36-19-11-15(33)10-17(20(19)26)21(30-14-5-3-13(4-6-14)22(27)28)24(35)32-31-23(34)16-7-8-29-12-18(16)25/h3-8,10-12,21,30,33H,2,9H2,1H3,(H3,27,28)(H,31,34)(H,32,35)
• InChIKey: DMHNQVJTZOAPOD-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 162.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.95
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	6
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-chloropyridine-4-carbonyl)hydrazinyl]-1-(2-fluoro-5-hydroxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

The IUPAC name of 4-[[2-[2-(3-chloropyridine-4-carbonyl)hydrazinyl]-1-(2-fluoro-5-hydroxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide (CID 143213010) is 4-[[2-[2-(3-chloropyridine-4-carbonyl)hydrazinyl]-1-(2-fluoro-5-hydroxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide.

What is the SMILES notation for 4-[[2-[2-(3-chloropyridine-4-carbonyl)hydrazinyl]-1-(2-fluoro-5-hydroxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

The canonical SMILES for 4-[[2-[2-(3-chloropyridine-4-carbonyl)hydrazinyl]-1-(2-fluoro-5-hydroxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccncc2Cl)c2cc(O)cc(OCCC)c2F)cc1.

What is the InChIKey of 4-[[2-[2-(3-chloropyridine-4-carbonyl)hydrazinyl]-1-(2-fluoro-5-hydroxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

The InChIKey is DMHNQVJTZOAPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O4/c1-2-9-36-19-11-15(33)10-17(20(19)26)21(30-14-5-3-13(4-6-14)22(27)28)24(35)32-31-23(34)16-7-8-29-12-18(16)25/h3-8,10-12,21,30,33H,2,9H2,1H3,(H3,27,28)(H,31,34)(H,32,35).

What are the key properties of 4-[[2-[2-(3-chloropyridine-4-carbonyl)hydrazinyl]-1-(2-fluoro-5-hydroxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

4-[[2-[2-(3-chloropyridine-4-carbonyl)hydrazinyl]-1-(2-fluoro-5-hydroxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide has a molecular weight of 514.95 g/mol, XLogP of 3.27, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(3-chloropyridine-4-carbonyl)hydrazinyl]-1-(2-fluoro-5-hydroxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 143213010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).