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

C28H25Cl2F3N4O2 — CID 134593642

IUPAC4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-(trifluoromethyl)phenyl]methyl]morpholine
SMILESCC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCOCC4)c(C(F)(F)F)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C28H25Cl2F3N4O2/c1-17(27-23(29)14-34-15-24(27)30)39-20-5-7-26-21(13-20)25(35-36-26)6-3-18-2-4-19(22(12-18)28(31,32)33)16-37-8-10-38-11-9-37/h2-7,12-15,17H,8-11,16H2,1H3,(H,35,36)/b6-3+
InChIKeyZZWUBLATIKHHHI-ZZXKWVIFSA-N
MW577.43 g/mol
LogP7.43
Rot. Bonds7

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

4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-(trifluoromethyl)phenyl]methyl]morpholine (PubChem CID 134593642) has the molecular formula C28H25Cl2F3N4O2 and a molecular weight of 577.43 g/mol. Its IUPAC name is 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-(trifluoromethyl)phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-(trifluoromethyl)phenyl]methyl]morpholine
PubChem CID134593642
Molecular FormulaC28H25Cl2F3N4O2
Molecular Weight577.43 g/mol
Exact Mass576.13
IUPAC Name4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-(trifluoromethyl)phenyl]methyl]morpholine
SMILESCC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCOCC4)c(C(F)(F)F)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C28H25Cl2F3N4O2/c1-17(27-23(29)14-34-15-24(27)30)39-20-5-7-26-21(13-20)25(35-36-26)6-3-18-2-4-19(22(12-18)28(31,32)33)16-37-8-10-38-11-9-37/h2-7,12-15,17H,8-11,16H2,1H3,(H,35,36)/b6-3+
InChIKeyZZWUBLATIKHHHI-ZZXKWVIFSA-N
XLogP7.43
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.43
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(trifluoromethyl)phenyl]methyl]morpholine?
The IUPAC name of 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-(trifluoromethyl)phenyl]methyl]morpholine (CID 134593642) is 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-(trifluoromethyl)phenyl]methyl]morpholine is CC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCOCC4)c(C(F)(F)F)c3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-(trifluoromethyl)phenyl]methyl]morpholine?
The InChIKey is ZZWUBLATIKHHHI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C28H25Cl2F3N4O2/c1-17(27-23(29)14-34-15-24(27)30)39-20-5-7-26-21(13-20)25(35-36-26)6-3-18-2-4-19(22(12-18)28(31,32)33)16-37-8-10-38-11-9-37/h2-7,12-15,17H,8-11,16H2,1H3,(H,35,36)/b6-3+.
What are the key properties of 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-(trifluoromethyl)phenyl]methyl]morpholine?
4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-(trifluoromethyl)phenyl]methyl]morpholine has a molecular weight of 577.43 g/mol, XLogP of 7.43, 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-(trifluoromethyl)phenyl]methyl]morpholine is sourced from PubChem (CID 134593642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).