2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

C29H28FN7O — CID 137114716

IUPAC2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCc1ncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)cccc5[nH]4)c3n2)n1C
InChIInChI=1S/C29H28FN7O/c1-17-31-16-27(37(17)4)24-8-9-25-28(33-24)29(35-34-25)26-15-22-21(6-5-7-23(22)32-26)18-12-19(30)14-20(13-18)38-11-10-36(2)3/h5-9,12-16,32H,10-11H2,1-4H3,(H,34,35)
InChIKeyLVCHPJSYCISVOD-UHFFFAOYSA-N
MW509.59 g/mol
LogP5.56
Rot. Bonds7

About 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 137114716) has the molecular formula C29H28FN7O and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
PubChem CID137114716
Molecular FormulaC29H28FN7O
Molecular Weight509.59 g/mol
Exact Mass509.23
IUPAC Name2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCc1ncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)cccc5[nH]4)c3n2)n1C
InChIInChI=1S/C29H28FN7O/c1-17-31-16-27(37(17)4)24-8-9-25-28(33-24)29(35-34-25)26-15-22-21(6-5-7-23(22)32-26)18-12-19(30)14-20(13-18)38-11-10-36(2)3/h5-9,12-16,32H,10-11H2,1-4H3,(H,34,35)
InChIKeyLVCHPJSYCISVOD-UHFFFAOYSA-N
XLogP5.56
TPSA87.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

CID 90400979
CID 90400979
CID 10294883
CID 10294883
CID 23648644
CID 23648644
CID 59473640
CID 59473640
CID 90400782
CID 90400782
CID 137133138
CID 137133138
CID 142471801
CID 142471801
CID 135928479
CID 135928479
CID 152324986
CID 152324986
CID 168271257
CID 168271257
CID 168279197
CID 168279197
CID 168280914
CID 168280914

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 137114716) is 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is Cc1ncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)cccc5[nH]4)c3n2)n1C.
What is the InChIKey of 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The InChIKey is LVCHPJSYCISVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O/c1-17-31-16-27(37(17)4)24-8-9-25-28(33-24)29(35-34-25)26-15-22-21(6-5-7-23(22)32-26)18-12-19(30)14-20(13-18)38-11-10-36(2)3/h5-9,12-16,32H,10-11H2,1-4H3,(H,34,35).
What are the key properties of 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 509.59 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137114716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).