3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine

C31H28FN7O — CID 136946166

IUPAC3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C31H28FN7O/c1-40-23-12-20(11-22(32)13-23)24-6-5-7-26-29(24)36-31(35-26)30-25-14-27(34-17-28(25)37-38-30)21-10-19(15-33-16-21)18-39-8-3-2-4-9-39/h5-7,10-17H,2-4,8-9,18H2,1H3,(H,35,36)(H,37,38)
InChIKeyGBQCTCHGNXSKJE-UHFFFAOYSA-N
MW533.61 g/mol
LogP6.36
Rot. Bonds6

About 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine

3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 136946166) has the molecular formula C31H28FN7O and a molecular weight of 533.61 g/mol. Its IUPAC name is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
PubChem CID136946166
Molecular FormulaC31H28FN7O
Molecular Weight533.61 g/mol
Exact Mass533.23
IUPAC Name3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C31H28FN7O/c1-40-23-12-20(11-22(32)13-23)24-6-5-7-26-29(24)36-31(35-26)30-25-14-27(34-17-28(25)37-38-30)21-10-19(15-33-16-21)18-39-8-3-2-4-9-39/h5-7,10-17H,2-4,8-9,18H2,1H3,(H,35,36)(H,37,38)
InChIKeyGBQCTCHGNXSKJE-UHFFFAOYSA-N
XLogP6.36
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (CID 136946166) is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCCC7)c6)cc45)nc23)c1.
What is the InChIKey of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is GBQCTCHGNXSKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O/c1-40-23-12-20(11-22(32)13-23)24-6-5-7-26-29(24)36-31(35-26)30-25-14-27(34-17-28(25)37-38-30)21-10-19(15-33-16-21)18-39-8-3-2-4-9-39/h5-7,10-17H,2-4,8-9,18H2,1H3,(H,35,36)(H,37,38).
What are the key properties of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 533.61 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 136946166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).