5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine

C34H33FN6O — CID 137115551

IUPAC5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine
SMILESCN(C)c1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C34H33FN6O/c1-40(2)26-15-24(20-36-21-26)22-8-9-32-30(17-22)34(39-38-32)33-19-29-28(6-5-7-31(29)37-33)23-14-25(35)18-27(16-23)42-13-12-41-10-3-4-11-41/h5-9,14-21,37H,3-4,10-13H2,1-2H3,(H,38,39)
InChIKeyNQIDUNFFJNNLSC-UHFFFAOYSA-N
MW560.68 g/mol
LogP7.12
Rot. Bonds8

About 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine

5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine (PubChem CID 137115551) has the molecular formula C34H33FN6O and a molecular weight of 560.68 g/mol. Its IUPAC name is 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine.

Molecular Properties

Compound Name5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine
PubChem CID137115551
Molecular FormulaC34H33FN6O
Molecular Weight560.68 g/mol
Exact Mass560.27
IUPAC Name5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine
SMILESCN(C)c1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C34H33FN6O/c1-40(2)26-15-24(20-36-21-26)22-8-9-32-30(17-22)34(39-38-32)33-19-29-28(6-5-7-31(29)37-33)23-14-25(35)18-27(16-23)42-13-12-41-10-3-4-11-41/h5-9,14-21,37H,3-4,10-13H2,1-2H3,(H,38,39)
InChIKeyNQIDUNFFJNNLSC-UHFFFAOYSA-N
XLogP7.12
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine?
The IUPAC name of 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine (CID 137115551) is 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine.
What is the SMILES notation for 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine?
The canonical SMILES for 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine is CN(C)c1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine?
The InChIKey is NQIDUNFFJNNLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O/c1-40(2)26-15-24(20-36-21-26)22-8-9-32-30(17-22)34(39-38-32)33-19-29-28(6-5-7-31(29)37-33)23-14-25(35)18-27(16-23)42-13-12-41-10-3-4-11-41/h5-9,14-21,37H,3-4,10-13H2,1-2H3,(H,38,39).
What are the key properties of 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine?
5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine has a molecular weight of 560.68 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine is sourced from PubChem (CID 137115551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).