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

C33H33FN8O — CID 137039147

IUPAC1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3n2)c1
InChIInChI=1S/C33H33FN8O/c1-41(2)20-21-13-23(19-35-18-21)27-5-6-29-32(38-27)33(40-39-29)30-17-26-28(37-30)7-8-36-31(26)22-14-24(34)16-25(15-22)43-12-11-42-9-3-4-10-42/h5-8,13-19,37H,3-4,9-12,20H2,1-2H3,(H,39,40)
InChIKeyIFXNSQLHVLTWMU-UHFFFAOYSA-N
MW576.68 g/mol
LogP5.91
Rot. Bonds9

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

1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine (PubChem CID 137039147) has the molecular formula C33H33FN8O and a molecular weight of 576.68 g/mol. Its IUPAC name is 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-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-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
PubChem CID137039147
Molecular FormulaC33H33FN8O
Molecular Weight576.68 g/mol
Exact Mass576.28
IUPAC Name1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3n2)c1
InChIInChI=1S/C33H33FN8O/c1-41(2)20-21-13-23(19-35-18-21)27-5-6-29-32(38-27)33(40-39-29)30-17-26-28(37-30)7-8-36-31(26)22-14-24(34)16-25(15-22)43-12-11-42-9-3-4-10-42/h5-8,13-19,37H,3-4,9-12,20H2,1-2H3,(H,39,40)
InChIKeyIFXNSQLHVLTWMU-UHFFFAOYSA-N
XLogP5.91
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-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-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-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-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine (CID 137039147) is 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-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-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-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-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine is CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3n2)c1.
What is the InChIKey of 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
The InChIKey is IFXNSQLHVLTWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O/c1-41(2)20-21-13-23(19-35-18-21)27-5-6-29-32(38-27)33(40-39-29)30-17-26-28(37-30)7-8-36-31(26)22-14-24(34)16-25(15-22)43-12-11-42-9-3-4-10-42/h5-8,13-19,37H,3-4,9-12,20H2,1-2H3,(H,39,40).
What are the key properties of 1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine has a molecular weight of 576.68 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 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-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 137039147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).