4-[(2R,3S)-1-amino-2-fluoro-5-(2-hydroxyethylamino)pentan-3-yl]oxy-3-cyano-N-ethylidene-N'-[1-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide

C32H43FN8O3 — CID 145052859

About 4-[(2R,3S)-1-amino-2-fluoro-5-(2-hydroxyethylamino)pentan-3-yl]oxy-3-cyano-N-ethylidene-N'-[1-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide

4-[(2R,3S)-1-amino-2-fluoro-5-(2-hydroxyethylamino)pentan-3-yl]oxy-3-cyano-N-ethylidene-N'-[1-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide (PubChem CID 145052859) has the molecular formula C32H43FN8O3 and a molecular weight of 606.75 g/mol. Its IUPAC name is 4-[(2R,3S)-1-amino-2-fluoro-5-(2-hydroxyethylamino)pentan-3-yl]oxy-3-cyano-N-ethylidene-N'-[1-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[(2R,3S)-1-amino-2-fluoro-5-(2-hydroxyethylamino)pentan-3-yl]oxy-3-cyano-N-ethylidene-N'-[1-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide
• PubChem CID: 145052859
• Molecular Formula: C32H43FN8O3
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.34
• IUPAC Name: 4-[(2R,3S)-1-amino-2-fluoro-5-(2-hydroxyethylamino)pentan-3-yl]oxy-3-cyano-N-ethylidene-N'-[1-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide
• SMILES: C=C(/N=C(\N=C\C)c1ccc(O[C@@H](CCNCCO)[C@H](F)CN)c(C#N)c1)Nc1ccc(N2CCN(C3COC3)CC2)cc1
• InChI: InChI=1S/C32H43FN8O3/c1-3-37-32(24-4-9-30(25(18-24)19-34)44-31(29(33)20-35)10-11-36-12-17-42)39-23(2)38-26-5-7-27(8-6-26)40-13-15-41(16-14-40)28-21-43-22-28/h3-9,18,28-29,31,36,38,42H,2,10-17,20-22,35H2,1H3/b37-3+,39-32-/t29-,31+/m1/s1
• InChIKey: JADBCORMLBNZFU-YHPNKKFWSA-N
• XLogP: 2.52
• TPSA: 143.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-1-amino-2-fluoro-5-(2-hydroxyethylamino)pentan-3-yl]oxy-3-cyano-N-ethylidene-N'-[1-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide?

The IUPAC name of 4-[(2R,3S)-1-amino-2-fluoro-5-(2-hydroxyethylamino)pentan-3-yl]oxy-3-cyano-N-ethylidene-N'-[1-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide (CID 145052859) is 4-[(2R,3S)-1-amino-2-fluoro-5-(2-hydroxyethylamino)pentan-3-yl]oxy-3-cyano-N-ethylidene-N'-[1-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide.

What is the SMILES notation for 4-[(2R,3S)-1-amino-2-fluoro-5-(2-hydroxyethylamino)pentan-3-yl]oxy-3-cyano-N-ethylidene-N'-[1-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide?

The canonical SMILES for 4-[(2R,3S)-1-amino-2-fluoro-5-(2-hydroxyethylamino)pentan-3-yl]oxy-3-cyano-N-ethylidene-N'-[1-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide is C=C(/N=C(\N=C\C)c1ccc(O[C@@H](CCNCCO)[C@H](F)CN)c(C#N)c1)Nc1ccc(N2CCN(C3COC3)CC2)cc1.

What is the InChIKey of 4-[(2R,3S)-1-amino-2-fluoro-5-(2-hydroxyethylamino)pentan-3-yl]oxy-3-cyano-N-ethylidene-N'-[1-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide?

The InChIKey is JADBCORMLBNZFU-YHPNKKFWSA-N. The full InChI is InChI=1S/C32H43FN8O3/c1-3-37-32(24-4-9-30(25(18-24)19-34)44-31(29(33)20-35)10-11-36-12-17-42)39-23(2)38-26-5-7-27(8-6-26)40-13-15-41(16-14-40)28-21-43-22-28/h3-9,18,28-29,31,36,38,42H,2,10-17,20-22,35H2,1H3/b37-3+,39-32-/t29-,31+/m1/s1.

What are the key properties of 4-[(2R,3S)-1-amino-2-fluoro-5-(2-hydroxyethylamino)pentan-3-yl]oxy-3-cyano-N-ethylidene-N'-[1-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide?

4-[(2R,3S)-1-amino-2-fluoro-5-(2-hydroxyethylamino)pentan-3-yl]oxy-3-cyano-N-ethylidene-N'-[1-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide has a molecular weight of 606.75 g/mol, XLogP of 2.52, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3S)-1-amino-2-fluoro-5-(2-hydroxyethylamino)pentan-3-yl]oxy-3-cyano-N-ethylidene-N'-[1-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]ethenyl]benzenecarboximidamide is sourced from PubChem (CID 145052859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).