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

C29H27Cl2F3N4O — CID 135298118

IUPAC5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole
SMILESCC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCCCC4)c(C(F)(F)F)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C29H27Cl2F3N4O/c1-18(28-24(30)15-35-16-25(28)31)39-21-8-10-27-22(14-21)26(36-37-27)9-6-19-5-7-20(23(13-19)29(32,33)34)17-38-11-3-2-4-12-38/h5-10,13-16,18H,2-4,11-12,17H2,1H3,(H,36,37)/b9-6+
InChIKeyCSNVJZRJDIHSQR-RMKNXTFCSA-N
MW575.46 g/mol
LogP8.58
Rot. Bonds7

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

5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole (PubChem CID 135298118) has the molecular formula C29H27Cl2F3N4O and a molecular weight of 575.46 g/mol. Its IUPAC name is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole.

Molecular Properties

Compound Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole
PubChem CID135298118
Molecular FormulaC29H27Cl2F3N4O
Molecular Weight575.46 g/mol
Exact Mass574.15
IUPAC Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole
SMILESCC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCCCC4)c(C(F)(F)F)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C29H27Cl2F3N4O/c1-18(28-24(30)15-35-16-25(28)31)39-21-8-10-27-22(14-21)26(36-37-27)9-6-19-5-7-20(23(13-19)29(32,33)34)17-38-11-3-2-4-12-38/h5-10,13-16,18H,2-4,11-12,17H2,1H3,(H,36,37)/b9-6+
InChIKeyCSNVJZRJDIHSQR-RMKNXTFCSA-N
XLogP8.58
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.46
LogP ≤ 58.58
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-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole?
The IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole (CID 135298118) is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole.
What is the SMILES notation for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole?
The canonical SMILES for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole is CC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCCCC4)c(C(F)(F)F)c3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole?
The InChIKey is CSNVJZRJDIHSQR-RMKNXTFCSA-N. The full InChI is InChI=1S/C29H27Cl2F3N4O/c1-18(28-24(30)15-35-16-25(28)31)39-21-8-10-27-22(14-21)26(36-37-27)9-6-19-5-7-20(23(13-19)29(32,33)34)17-38-11-3-2-4-12-38/h5-10,13-16,18H,2-4,11-12,17H2,1H3,(H,36,37)/b9-6+.
What are the key properties of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole?
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole has a molecular weight of 575.46 g/mol, XLogP of 8.58, 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-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole is sourced from PubChem (CID 135298118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).