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

C32H32FN9O — CID 136945829

IUPAC1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C32H32FN9O/c1-41(2)19-20-11-22(17-34-16-20)23-14-26-29(39-40-31(26)36-18-23)32-37-27-5-6-35-28(30(27)38-32)21-12-24(33)15-25(13-21)43-10-9-42-7-3-4-8-42/h5-6,11-18H,3-4,7-10,19H2,1-2H3,(H,37,38)(H,36,39,40)
InChIKeyWILAXSRTCUMYJH-UHFFFAOYSA-N
MW577.67 g/mol
LogP5.30
Rot. Bonds9

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

1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine (PubChem CID 136945829) has the molecular formula C32H32FN9O and a molecular weight of 577.67 g/mol. Its IUPAC name is 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
PubChem CID136945829
Molecular FormulaC32H32FN9O
Molecular Weight577.67 g/mol
Exact Mass577.27
IUPAC Name1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C32H32FN9O/c1-41(2)19-20-11-22(17-34-16-20)23-14-26-29(39-40-31(26)36-18-23)32-37-27-5-6-35-28(30(27)38-32)21-12-24(33)15-25(13-21)43-10-9-42-7-3-4-8-42/h5-6,11-18H,3-4,7-10,19H2,1-2H3,(H,37,38)(H,36,39,40)
InChIKeyWILAXSRTCUMYJH-UHFFFAOYSA-N
XLogP5.30
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine (CID 136945829) is 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine is CN(C)Cc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1.
What is the InChIKey of 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
The InChIKey is WILAXSRTCUMYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN9O/c1-41(2)19-20-11-22(17-34-16-20)23-14-26-29(39-40-31(26)36-18-23)32-37-27-5-6-35-28(30(27)38-32)21-12-24(33)15-25(13-21)43-10-9-42-7-3-4-8-42/h5-6,11-18H,3-4,7-10,19H2,1-2H3,(H,37,38)(H,36,39,40).
What are the key properties of 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine has a molecular weight of 577.67 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 136945829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).