4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-fluoro-5-isocyanophenyl]methyl]morpholine

C28H24Cl2FN5O2 — CID 140893003

About 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-fluoro-5-isocyanophenyl]methyl]morpholine

4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-fluoro-5-isocyanophenyl]methyl]morpholine (PubChem CID 140893003) has the molecular formula C28H24Cl2FN5O2 and a molecular weight of 552.44 g/mol. Its IUPAC name is 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-fluoro-5-isocyanophenyl]methyl]morpholine.

Molecular Properties

• Compound Name: 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-fluoro-5-isocyanophenyl]methyl]morpholine
• PubChem CID: 140893003
• Molecular Formula: C28H24Cl2FN5O2
• Molecular Weight: 552.44 g/mol
• Exact Mass: 551.13
• IUPAC Name: 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-fluoro-5-isocyanophenyl]methyl]morpholine
• SMILES: [C-]#[N+]c1cc(CN2CCOCC2)c(F)cc1/C=C/c1n[nH]c2ccc(OC(C)c3c(Cl)cncc3Cl)cc12
• InChI: InChI=1S/C28H24Cl2FN5O2/c1-17(28-22(29)14-33-15-23(28)30)38-20-4-6-26-21(13-20)25(34-35-26)5-3-18-11-24(31)19(12-27(18)32-2)16-36-7-9-37-10-8-36/h3-6,11-15,17H,7-10,16H2,1H3,(H,34,35)/b5-3+
• InChIKey: JFGCKRSDRNCYBG-HWKANZROSA-N
• XLogP: 7.10
• TPSA: 67.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.44
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-fluoro-5-isocyanophenyl]methyl]morpholine?

The IUPAC name of 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-fluoro-5-isocyanophenyl]methyl]morpholine (CID 140893003) is 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-fluoro-5-isocyanophenyl]methyl]morpholine.

What is the SMILES notation for 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-fluoro-5-isocyanophenyl]methyl]morpholine?

The canonical SMILES for 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-fluoro-5-isocyanophenyl]methyl]morpholine is [C-]#[N+]c1cc(CN2CCOCC2)c(F)cc1/C=C/c1n[nH]c2ccc(OC(C)c3c(Cl)cncc3Cl)cc12.

What is the InChIKey of 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-fluoro-5-isocyanophenyl]methyl]morpholine?

The InChIKey is JFGCKRSDRNCYBG-HWKANZROSA-N. The full InChI is InChI=1S/C28H24Cl2FN5O2/c1-17(28-22(29)14-33-15-23(28)30)38-20-4-6-26-21(13-20)25(34-35-26)5-3-18-11-24(31)19(12-27(18)32-2)16-36-7-9-37-10-8-36/h3-6,11-15,17H,7-10,16H2,1H3,(H,34,35)/b5-3+.

What are the key properties of 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-fluoro-5-isocyanophenyl]methyl]morpholine?

4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-fluoro-5-isocyanophenyl]methyl]morpholine has a molecular weight of 552.44 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-fluoro-5-isocyanophenyl]methyl]morpholine is sourced from PubChem (CID 140893003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).