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

C25H26ClFN6O4 — CID 59495445

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

4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(2-fluoro-5-methoxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide (PubChem CID 59495445) has the molecular formula C25H26ClFN6O4 and a molecular weight of 528.97 g/mol. Its IUPAC name is 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(2-fluoro-5-methoxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(2-fluoro-5-methoxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
• PubChem CID: 59495445
• Molecular Formula: C25H26ClFN6O4
• Molecular Weight: 528.97 g/mol
• Exact Mass: 528.17
• IUPAC Name: 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(2-fluoro-5-methoxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2cnccc2Cl)c2cc(OC)cc(OCCC)c2F)cc1
• InChI: InChI=1S/C25H26ClFN6O4/c1-3-10-37-20-12-16(36-2)11-17(21(20)27)22(31-15-6-4-14(5-7-15)23(28)29)25(35)33-32-24(34)18-13-30-9-8-19(18)26/h4-9,11-13,22,31H,3,10H2,1-2H3,(H3,28,29)(H,32,34)(H,33,35)
• InChIKey: NGISPFMBWQHXLE-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 151.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.97
LogP ≤ 5	3.57
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-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(2-fluoro-5-methoxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?

The IUPAC name of 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(2-fluoro-5-methoxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide (CID 59495445) is 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(2-fluoro-5-methoxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide.

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

The canonical SMILES for 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(2-fluoro-5-methoxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2cnccc2Cl)c2cc(OC)cc(OCCC)c2F)cc1.

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

The InChIKey is NGISPFMBWQHXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O4/c1-3-10-37-20-12-16(36-2)11-17(21(20)27)22(31-15-6-4-14(5-7-15)23(28)29)25(35)33-32-24(34)18-13-30-9-8-19(18)26/h4-9,11-13,22,31H,3,10H2,1-2H3,(H3,28,29)(H,32,34)(H,33,35).

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

4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(2-fluoro-5-methoxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide has a molecular weight of 528.97 g/mol, XLogP of 3.57, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(2-fluoro-5-methoxy-3-propoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 59495445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).