2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole

C31H33Cl2N7O — CID 137133116

IUPAC2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole
SMILESCC(Oc1ccc2[nH]nc(-c3nc4ccc(N5CCC(N6CCCCC6)CC5)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C31H33Cl2N7O/c1-19(29-24(32)17-34-18-25(29)33)41-22-6-8-26-23(16-22)30(38-37-26)31-35-27-7-5-21(15-28(27)36-31)40-13-9-20(10-14-40)39-11-3-2-4-12-39/h5-8,15-20H,2-4,9-14H2,1H3,(H,35,36)(H,37,38)
InChIKeyXCUHFBQSGFOCNR-UHFFFAOYSA-N
MW590.56 g/mol
LogP7.40
Rot. Bonds6

About 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole

2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole (PubChem CID 137133116) has the molecular formula C31H33Cl2N7O and a molecular weight of 590.56 g/mol. Its IUPAC name is 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole
PubChem CID137133116
Molecular FormulaC31H33Cl2N7O
Molecular Weight590.56 g/mol
Exact Mass589.21
IUPAC Name2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole
SMILESCC(Oc1ccc2[nH]nc(-c3nc4ccc(N5CCC(N6CCCCC6)CC5)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C31H33Cl2N7O/c1-19(29-24(32)17-34-18-25(29)33)41-22-6-8-26-23(16-22)30(38-37-26)31-35-27-7-5-21(15-28(27)36-31)40-13-9-20(10-14-40)39-11-3-2-4-12-39/h5-8,15-20H,2-4,9-14H2,1H3,(H,35,36)(H,37,38)
InChIKeyXCUHFBQSGFOCNR-UHFFFAOYSA-N
XLogP7.40
TPSA85.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.56
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole?
The IUPAC name of 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole (CID 137133116) is 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole.
What is the SMILES notation for 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole?
The canonical SMILES for 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole is CC(Oc1ccc2[nH]nc(-c3nc4ccc(N5CCC(N6CCCCC6)CC5)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole?
The InChIKey is XCUHFBQSGFOCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N7O/c1-19(29-24(32)17-34-18-25(29)33)41-22-6-8-26-23(16-22)30(38-37-26)31-35-27-7-5-21(15-28(27)36-31)40-13-9-20(10-14-40)39-11-3-2-4-12-39/h5-8,15-20H,2-4,9-14H2,1H3,(H,35,36)(H,37,38).
What are the key properties of 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole?
2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole has a molecular weight of 590.56 g/mol, XLogP of 7.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 137133116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).