1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol

C36H38FN7O2 — CID 137379647

IUPAC1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol
SMILESCCCCC(O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C36H38FN7O2/c1-2-3-9-35(45)40-26-15-24(20-38-21-26)32-19-30-34(22-39-32)42-43-36(30)33-18-29-28(7-6-8-31(29)41-33)23-14-25(37)17-27(16-23)46-13-12-44-10-4-5-11-44/h6-8,14-22,35,40-41,45H,2-5,9-13H2,1H3,(H,42,43)
InChIKeyIYVMNJXMLZVGOU-UHFFFAOYSA-N
MW619.75 g/mol
LogP7.37
Rot. Bonds12

About 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol

1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol (PubChem CID 137379647) has the molecular formula C36H38FN7O2 and a molecular weight of 619.75 g/mol. Its IUPAC name is 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol.

Molecular Properties

Compound Name1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol
PubChem CID137379647
Molecular FormulaC36H38FN7O2
Molecular Weight619.75 g/mol
Exact Mass619.31
IUPAC Name1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol
SMILESCCCCC(O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C36H38FN7O2/c1-2-3-9-35(45)40-26-15-24(20-38-21-26)32-19-30-34(22-39-32)42-43-36(30)33-18-29-28(7-6-8-31(29)41-33)23-14-25(37)17-27(16-23)46-13-12-44-10-4-5-11-44/h6-8,14-22,35,40-41,45H,2-5,9-13H2,1H3,(H,42,43)
InChIKeyIYVMNJXMLZVGOU-UHFFFAOYSA-N
XLogP7.37
TPSA114.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.75
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol?
The IUPAC name of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol (CID 137379647) is 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol.
What is the SMILES notation for 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol?
The canonical SMILES for 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol is CCCCC(O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol?
The InChIKey is IYVMNJXMLZVGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN7O2/c1-2-3-9-35(45)40-26-15-24(20-38-21-26)32-19-30-34(22-39-32)42-43-36(30)33-18-29-28(7-6-8-31(29)41-33)23-14-25(37)17-27(16-23)46-13-12-44-10-4-5-11-44/h6-8,14-22,35,40-41,45H,2-5,9-13H2,1H3,(H,42,43).
What are the key properties of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol?
1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol has a molecular weight of 619.75 g/mol, XLogP of 7.37, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol is sourced from PubChem (CID 137379647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).