2-[5-[(3-chloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-piperidin-1-yl-1H-benzimidazole

C25H23ClN6O — CID 137133098

IUPAC2-[5-[(3-chloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-piperidin-1-yl-1H-benzimidazole
SMILESClc1cnccc1COc1ccc2[nH]nc(-c3nc4ccc(N5CCCCC5)cc4[nH]3)c2c1
InChIInChI=1S/C25H23ClN6O/c26-20-14-27-9-8-16(20)15-33-18-5-7-21-19(13-18)24(31-30-21)25-28-22-6-4-17(12-23(22)29-25)32-10-2-1-3-11-32/h4-9,12-14H,1-3,10-11,15H2,(H,28,29)(H,30,31)
InChIKeyZXCOSHSIMXFWIC-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.72
Rot. Bonds5

About 2-[5-[(3-chloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-piperidin-1-yl-1H-benzimidazole

2-[5-[(3-chloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-piperidin-1-yl-1H-benzimidazole (PubChem CID 137133098) has the molecular formula C25H23ClN6O and a molecular weight of 458.95 g/mol. Its IUPAC name is 2-[5-[(3-chloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-piperidin-1-yl-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-[(3-chloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-piperidin-1-yl-1H-benzimidazole
PubChem CID137133098
Molecular FormulaC25H23ClN6O
Molecular Weight458.95 g/mol
Exact Mass458.16
IUPAC Name2-[5-[(3-chloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-piperidin-1-yl-1H-benzimidazole
SMILESClc1cnccc1COc1ccc2[nH]nc(-c3nc4ccc(N5CCCCC5)cc4[nH]3)c2c1
InChIInChI=1S/C25H23ClN6O/c26-20-14-27-9-8-16(20)15-33-18-5-7-21-19(13-18)24(31-30-21)25-28-22-6-4-17(12-23(22)29-25)32-10-2-1-3-11-32/h4-9,12-14H,1-3,10-11,15H2,(H,28,29)(H,30,31)
InChIKeyZXCOSHSIMXFWIC-UHFFFAOYSA-N
XLogP5.72
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-chloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-piperidin-1-yl-1H-benzimidazole?
The IUPAC name of 2-[5-[(3-chloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-piperidin-1-yl-1H-benzimidazole (CID 137133098) is 2-[5-[(3-chloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-piperidin-1-yl-1H-benzimidazole.
What is the SMILES notation for 2-[5-[(3-chloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-piperidin-1-yl-1H-benzimidazole?
The canonical SMILES for 2-[5-[(3-chloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-piperidin-1-yl-1H-benzimidazole is Clc1cnccc1COc1ccc2[nH]nc(-c3nc4ccc(N5CCCCC5)cc4[nH]3)c2c1.
What is the InChIKey of 2-[5-[(3-chloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-piperidin-1-yl-1H-benzimidazole?
The InChIKey is ZXCOSHSIMXFWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O/c26-20-14-27-9-8-16(20)15-33-18-5-7-21-19(13-18)24(31-30-21)25-28-22-6-4-17(12-23(22)29-25)32-10-2-1-3-11-32/h4-9,12-14H,1-3,10-11,15H2,(H,28,29)(H,30,31).
What are the key properties of 2-[5-[(3-chloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-piperidin-1-yl-1H-benzimidazole?
2-[5-[(3-chloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-piperidin-1-yl-1H-benzimidazole has a molecular weight of 458.95 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-chloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-piperidin-1-yl-1H-benzimidazole is sourced from PubChem (CID 137133098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).