4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2,6-difluorophenyl]methyl]morpholine

C27H24Cl2F2N4O2 — CID 134593628

IUPAC4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2,6-difluorophenyl]methyl]morpholine
SMILESCC(Oc1ccc2[nH]nc(/C=C/c3cc(F)c(CN4CCOCC4)c(F)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H24Cl2F2N4O2/c1-16(27-21(28)13-32-14-22(27)29)37-18-3-5-26-19(12-18)25(33-34-26)4-2-17-10-23(30)20(24(31)11-17)15-35-6-8-36-9-7-35/h2-5,10-14,16H,6-9,15H2,1H3,(H,33,34)/b4-2+
InChIKeySJXKTEIDTRHBFQ-DUXPYHPUSA-N
MW545.42 g/mol
LogP6.69
Rot. Bonds7

About 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2,6-difluorophenyl]methyl]morpholine

4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2,6-difluorophenyl]methyl]morpholine (PubChem CID 134593628) has the molecular formula C27H24Cl2F2N4O2 and a molecular weight of 545.42 g/mol. Its IUPAC name is 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2,6-difluorophenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2,6-difluorophenyl]methyl]morpholine
PubChem CID134593628
Molecular FormulaC27H24Cl2F2N4O2
Molecular Weight545.42 g/mol
Exact Mass544.12
IUPAC Name4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2,6-difluorophenyl]methyl]morpholine
SMILESCC(Oc1ccc2[nH]nc(/C=C/c3cc(F)c(CN4CCOCC4)c(F)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H24Cl2F2N4O2/c1-16(27-21(28)13-32-14-22(27)29)37-18-3-5-26-19(12-18)25(33-34-26)4-2-17-10-23(30)20(24(31)11-17)15-35-6-8-36-9-7-35/h2-5,10-14,16H,6-9,15H2,1H3,(H,33,34)/b4-2+
InChIKeySJXKTEIDTRHBFQ-DUXPYHPUSA-N
XLogP6.69
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.42
LogP ≤ 56.69
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]-2,6-difluorophenyl]methyl]morpholine?
The IUPAC name of 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2,6-difluorophenyl]methyl]morpholine (CID 134593628) is 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2,6-difluorophenyl]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]-2,6-difluorophenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2,6-difluorophenyl]methyl]morpholine is CC(Oc1ccc2[nH]nc(/C=C/c3cc(F)c(CN4CCOCC4)c(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]-2,6-difluorophenyl]methyl]morpholine?
The InChIKey is SJXKTEIDTRHBFQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C27H24Cl2F2N4O2/c1-16(27-21(28)13-32-14-22(27)29)37-18-3-5-26-19(12-18)25(33-34-26)4-2-17-10-23(30)20(24(31)11-17)15-35-6-8-36-9-7-35/h2-5,10-14,16H,6-9,15H2,1H3,(H,33,34)/b4-2+.
What are the key properties of 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2,6-difluorophenyl]methyl]morpholine?
4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2,6-difluorophenyl]methyl]morpholine has a molecular weight of 545.42 g/mol, XLogP of 6.69, 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]-2,6-difluorophenyl]methyl]morpholine is sourced from PubChem (CID 134593628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).