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

C36H37FN8O — CID 136943266

IUPAC3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C36H37FN8O/c37-27-16-25(17-28(18-27)46-14-13-44-9-4-5-10-44)29-7-6-8-31-34(29)41-36(40-31)35-30-19-32(39-22-33(30)42-43-35)26-15-24(20-38-21-26)23-45-11-2-1-3-12-45/h6-8,15-22H,1-5,9-14,23H2,(H,40,41)(H,42,43)
InChIKeyKOKBGHUUGVOUDC-UHFFFAOYSA-N
MW616.75 g/mol
LogP6.83
Rot. Bonds9

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

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 136943266) has the molecular formula C36H37FN8O and a molecular weight of 616.75 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-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-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
PubChem CID136943266
Molecular FormulaC36H37FN8O
Molecular Weight616.75 g/mol
Exact Mass616.31
IUPAC Name3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C36H37FN8O/c37-27-16-25(17-28(18-27)46-14-13-44-9-4-5-10-44)29-7-6-8-31-34(29)41-36(40-31)35-30-19-32(39-22-33(30)42-43-35)26-15-24(20-38-21-26)23-45-11-2-1-3-12-45/h6-8,15-22H,1-5,9-14,23H2,(H,40,41)(H,42,43)
InChIKeyKOKBGHUUGVOUDC-UHFFFAOYSA-N
XLogP6.83
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-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-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (CID 136943266) is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-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-(2-pyrrolidin-1-ylethoxy)phenyl]-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-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCCC7)c6)cc45)nc23)c1.
What is the InChIKey of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is KOKBGHUUGVOUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN8O/c37-27-16-25(17-28(18-27)46-14-13-44-9-4-5-10-44)29-7-6-8-31-34(29)41-36(40-31)35-30-19-32(39-22-33(30)42-43-35)26-15-24(20-38-21-26)23-45-11-2-1-3-12-45/h6-8,15-22H,1-5,9-14,23H2,(H,40,41)(H,42,43).
What are the key properties of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 616.75 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 136943266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).