5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole

C28H26Cl2F2N4O — CID 135298124

IUPAC5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole
SMILESCC(Oc1ccc2[nH]nc(/C=C/c3cc(F)c(CN4CCCCC4)c(F)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C28H26Cl2F2N4O/c1-17(28-22(29)14-33-15-23(28)30)37-19-6-8-27-20(13-19)26(34-35-27)7-5-18-11-24(31)21(25(32)12-18)16-36-9-3-2-4-10-36/h5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,34,35)/b7-5+
InChIKeyZCWJTFGYNSPDNK-FNORWQNLSA-N
MW543.45 g/mol
LogP7.84
Rot. Bonds7

About 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole

5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole (PubChem CID 135298124) has the molecular formula C28H26Cl2F2N4O and a molecular weight of 543.45 g/mol. Its IUPAC name is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole.

Molecular Properties

Compound Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole
PubChem CID135298124
Molecular FormulaC28H26Cl2F2N4O
Molecular Weight543.45 g/mol
Exact Mass542.15
IUPAC Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole
SMILESCC(Oc1ccc2[nH]nc(/C=C/c3cc(F)c(CN4CCCCC4)c(F)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C28H26Cl2F2N4O/c1-17(28-22(29)14-33-15-23(28)30)37-19-6-8-27-20(13-19)26(34-35-27)7-5-18-11-24(31)21(25(32)12-18)16-36-9-3-2-4-10-36/h5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,34,35)/b7-5+
InChIKeyZCWJTFGYNSPDNK-FNORWQNLSA-N
XLogP7.84
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.45
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole?
The IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole (CID 135298124) is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole.
What is the SMILES notation for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole?
The canonical SMILES for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole is CC(Oc1ccc2[nH]nc(/C=C/c3cc(F)c(CN4CCCCC4)c(F)c3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole?
The InChIKey is ZCWJTFGYNSPDNK-FNORWQNLSA-N. The full InChI is InChI=1S/C28H26Cl2F2N4O/c1-17(28-22(29)14-33-15-23(28)30)37-19-6-8-27-20(13-19)26(34-35-27)7-5-18-11-24(31)21(25(32)12-18)16-36-9-3-2-4-10-36/h5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,34,35)/b7-5+.
What are the key properties of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole?
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole has a molecular weight of 543.45 g/mol, XLogP of 7.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole is sourced from PubChem (CID 135298124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).