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

C27H26Cl2N6O — CID 137133138

IUPAC2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazole
SMILESCC(Oc1ccc2[nH]nc(-c3nc4ccc(C5CCN(C)CC5)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H26Cl2N6O/c1-15(25-20(28)13-30-14-21(25)29)36-18-4-6-22-19(12-18)26(34-33-22)27-31-23-5-3-17(11-24(23)32-27)16-7-9-35(2)10-8-16/h3-6,11-16H,7-10H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyNUMZOUWDKZZHAY-UHFFFAOYSA-N
MW521.45 g/mol
LogP6.76
Rot. Bonds5

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

2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazole (PubChem CID 137133138) has the molecular formula C27H26Cl2N6O and a molecular weight of 521.45 g/mol. Its IUPAC name is 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazole
PubChem CID137133138
Molecular FormulaC27H26Cl2N6O
Molecular Weight521.45 g/mol
Exact Mass520.15
IUPAC Name2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazole
SMILESCC(Oc1ccc2[nH]nc(-c3nc4ccc(C5CCN(C)CC5)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H26Cl2N6O/c1-15(25-20(28)13-30-14-21(25)29)36-18-4-6-22-19(12-18)26(34-33-22)27-31-23-5-3-17(11-24(23)32-27)16-7-9-35(2)10-8-16/h3-6,11-16H,7-10H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyNUMZOUWDKZZHAY-UHFFFAOYSA-N
XLogP6.76
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.45
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazole?
The IUPAC name of 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazole (CID 137133138) is 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazole.
What is the SMILES notation for 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazole?
The canonical SMILES for 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazole is CC(Oc1ccc2[nH]nc(-c3nc4ccc(C5CCN(C)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-(1-methylpiperidin-4-yl)-1H-benzimidazole?
The InChIKey is NUMZOUWDKZZHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N6O/c1-15(25-20(28)13-30-14-21(25)29)36-18-4-6-22-19(12-18)26(34-33-22)27-31-23-5-3-17(11-24(23)32-27)16-7-9-35(2)10-8-16/h3-6,11-16H,7-10H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazole?
2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazole has a molecular weight of 521.45 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-(1-methylpiperidin-4-yl)-1H-benzimidazole is sourced from PubChem (CID 137133138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).