1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone

C31H22N6O2S — CID 136943163

IUPAC1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OCc7ccccc7)c6)cc45)nc23)s1
InChIInChI=1S/C31H22N6O2S/c1-18(38)27-10-11-28(40-27)22-8-5-9-24-29(22)35-31(34-24)30-23-13-25(33-16-26(23)36-37-30)20-12-21(15-32-14-20)39-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,34,35)(H,36,37)
InChIKeyHZSZVTOUKFOCSL-UHFFFAOYSA-N
MW542.62 g/mol
LogP7.07
Rot. Bonds7

About 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone (PubChem CID 136943163) has the molecular formula C31H22N6O2S and a molecular weight of 542.62 g/mol. Its IUPAC name is 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone
PubChem CID136943163
Molecular FormulaC31H22N6O2S
Molecular Weight542.62 g/mol
Exact Mass542.15
IUPAC Name1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OCc7ccccc7)c6)cc45)nc23)s1
InChIInChI=1S/C31H22N6O2S/c1-18(38)27-10-11-28(40-27)22-8-5-9-24-29(22)35-31(34-24)30-23-13-25(33-16-26(23)36-37-30)20-12-21(15-32-14-20)39-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,34,35)(H,36,37)
InChIKeyHZSZVTOUKFOCSL-UHFFFAOYSA-N
XLogP7.07
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone (CID 136943163) is 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OCc7ccccc7)c6)cc45)nc23)s1.
What is the InChIKey of 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?
The InChIKey is HZSZVTOUKFOCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N6O2S/c1-18(38)27-10-11-28(40-27)22-8-5-9-24-29(22)35-31(34-24)30-23-13-25(33-16-26(23)36-37-30)20-12-21(15-32-14-20)39-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?
1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone has a molecular weight of 542.62 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 136943163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).