2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

C32H32FN7O — CID 137103187

IUPAC2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCCNCc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C32H32FN7O/c1-4-34-16-20-10-22(18-35-17-20)29-15-27-31(19-36-29)38-39-32(27)30-14-26-25(6-5-7-28(26)37-30)21-11-23(33)13-24(12-21)41-9-8-40(2)3/h5-7,10-15,17-19,34,37H,4,8-9,16H2,1-3H3,(H,38,39)
InChIKeyHVNQOKDJOGOMIF-UHFFFAOYSA-N
MW549.65 g/mol
LogP6.02
Rot. Bonds10

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

2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 137103187) has the molecular formula C32H32FN7O and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
PubChem CID137103187
Molecular FormulaC32H32FN7O
Molecular Weight549.65 g/mol
Exact Mass549.27
IUPAC Name2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCCNCc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C32H32FN7O/c1-4-34-16-20-10-22(18-35-17-20)29-15-27-31(19-36-29)38-39-32(27)30-14-26-25(6-5-7-28(26)37-30)21-11-23(33)13-24(12-21)41-9-8-40(2)3/h5-7,10-15,17-19,34,37H,4,8-9,16H2,1-3H3,(H,38,39)
InChIKeyHVNQOKDJOGOMIF-UHFFFAOYSA-N
XLogP6.02
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 137103187) is 2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is CCNCc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)cccc5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of 2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The InChIKey is HVNQOKDJOGOMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O/c1-4-34-16-20-10-22(18-35-17-20)29-15-27-31(19-36-29)38-39-32(27)30-14-26-25(6-5-7-28(26)37-30)21-11-23(33)13-24(12-21)41-9-8-40(2)3/h5-7,10-15,17-19,34,37H,4,8-9,16H2,1-3H3,(H,38,39).
What are the key properties of 2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 549.65 g/mol, XLogP of 6.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137103187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).