4-(1,3-benzodioxol-5-yl)-2-[3-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-benzimidazole

C27H24N6O3 — CID 137109092

IUPAC4-(1,3-benzodioxol-5-yl)-2-[3-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-benzimidazole
SMILESc1cc(-c2ccc3c(c2)OCO3)c2nc(-c3cc(-c4cncc(OC5CCNCC5)c4)n[nH]3)[nH]c2c1
InChIInChI=1S/C27H24N6O3/c1-2-20(16-4-5-24-25(11-16)35-15-34-24)26-21(3-1)30-27(31-26)23-12-22(32-33-23)17-10-19(14-29-13-17)36-18-6-8-28-9-7-18/h1-5,10-14,18,28H,6-9,15H2,(H,30,31)(H,32,33)
InChIKeyICPTVKXSIIRTTB-UHFFFAOYSA-N
MW480.53 g/mol
LogP4.54
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yl)-2-[3-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-benzimidazole

4-(1,3-benzodioxol-5-yl)-2-[3-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-benzimidazole (PubChem CID 137109092) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-[3-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-[3-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-benzimidazole
PubChem CID137109092
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-[3-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-benzimidazole
SMILESc1cc(-c2ccc3c(c2)OCO3)c2nc(-c3cc(-c4cncc(OC5CCNCC5)c4)n[nH]3)[nH]c2c1
InChIInChI=1S/C27H24N6O3/c1-2-20(16-4-5-24-25(11-16)35-15-34-24)26-21(3-1)30-27(31-26)23-12-22(32-33-23)17-10-19(14-29-13-17)36-18-6-8-28-9-7-18/h1-5,10-14,18,28H,6-9,15H2,(H,30,31)(H,32,33)
InChIKeyICPTVKXSIIRTTB-UHFFFAOYSA-N
XLogP4.54
TPSA109.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 136943138
3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 136946130
2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-pyridin-2-yl-3H-imidazo[4,5-c]pyridine
CID 136947218
3-[7-(3-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine
CID 137308755
2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-pyridin-2-yl-3H-imidazo[4,5-c]pyridine
CID 137110056
3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine
CID 137109131
3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[4,3-b]pyridine
CID 137109600
3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridine
CID 137109378
5-(5-cyclohexyloxy-3-pyridinyl)-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
CID 136943080
7-(3-fluoro-5-methoxyphenyl)-2-[3-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-imidazo[4,5-b]pyridine
CID 137041887
3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 136947323
3-[4-(furan-3-yl)-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole
CID 137115273

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[3-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-benzimidazole?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[3-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-benzimidazole (CID 137109092) is 4-(1,3-benzodioxol-5-yl)-2-[3-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-[3-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-[3-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-benzimidazole is c1cc(-c2ccc3c(c2)OCO3)c2nc(-c3cc(-c4cncc(OC5CCNCC5)c4)n[nH]3)[nH]c2c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-[3-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-benzimidazole?
The InChIKey is ICPTVKXSIIRTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-2-20(16-4-5-24-25(11-16)35-15-34-24)26-21(3-1)30-27(31-26)23-12-22(32-33-23)17-10-19(14-29-13-17)36-18-6-8-28-9-7-18/h1-5,10-14,18,28H,6-9,15H2,(H,30,31)(H,32,33).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-[3-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-benzimidazole?
4-(1,3-benzodioxol-5-yl)-2-[3-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-benzimidazole has a molecular weight of 480.53 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-[3-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 137109092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).