N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide

C38H33FN8O2 — CID 136943244

IUPACN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C38H33FN8O2/c39-27-16-25(18-29(19-27)49-14-13-47-11-4-5-12-47)30-9-6-10-32-36(30)44-38(43-32)37-31-20-33(41-23-34(31)45-46-37)26-17-28(22-40-21-26)42-35(48)15-24-7-2-1-3-8-24/h1-3,6-10,16-23H,4-5,11-15H2,(H,42,48)(H,43,44)(H,45,46)
InChIKeySBQUXQFWHAENCF-UHFFFAOYSA-N
MW652.73 g/mol
LogP7.03
Rot. Bonds10

About N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide

N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 136943244) has the molecular formula C38H33FN8O2 and a molecular weight of 652.73 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
PubChem CID136943244
Molecular FormulaC38H33FN8O2
Molecular Weight652.73 g/mol
Exact Mass652.27
IUPAC NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C38H33FN8O2/c39-27-16-25(18-29(19-27)49-14-13-47-11-4-5-12-47)30-9-6-10-32-36(30)44-38(43-32)37-31-20-33(41-23-34(31)45-46-37)26-17-28(22-40-21-26)42-35(48)15-24-7-2-1-3-8-24/h1-3,6-10,16-23H,4-5,11-15H2,(H,42,48)(H,43,44)(H,45,46)
InChIKeySBQUXQFWHAENCF-UHFFFAOYSA-N
XLogP7.03
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.73
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (CID 136943244) is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
The InChIKey is SBQUXQFWHAENCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33FN8O2/c39-27-16-25(18-29(19-27)49-14-13-47-11-4-5-12-47)30-9-6-10-32-36(30)44-38(43-32)37-31-20-33(41-23-34(31)45-46-37)26-17-28(22-40-21-26)42-35(48)15-24-7-2-1-3-8-24/h1-3,6-10,16-23H,4-5,11-15H2,(H,42,48)(H,43,44)(H,45,46).
What are the key properties of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 652.73 g/mol, XLogP of 7.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 136943244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).