1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone

C29H26N8O2S — CID 136947357

IUPAC1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OCCN7CCCC7)c6)cc45)nc23)s1
InChIInChI=1S/C29H26N8O2S/c1-17(38)25-4-5-26(40-25)21-14-31-15-24-27(21)34-29(33-24)28-20-11-22(32-16-23(20)35-36-28)18-10-19(13-30-12-18)39-9-8-37-6-2-3-7-37/h4-5,10-16H,2-3,6-9H2,1H3,(H,33,34)(H,35,36)
InChIKeyQGBHPPSZSAGSOI-UHFFFAOYSA-N
MW550.65 g/mol
LogP5.36
Rot. Bonds8

About 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone (PubChem CID 136947357) has the molecular formula C29H26N8O2S and a molecular weight of 550.65 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone
PubChem CID136947357
Molecular FormulaC29H26N8O2S
Molecular Weight550.65 g/mol
Exact Mass550.19
IUPAC Name1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OCCN7CCCC7)c6)cc45)nc23)s1
InChIInChI=1S/C29H26N8O2S/c1-17(38)25-4-5-26(40-25)21-14-31-15-24-27(21)34-29(33-24)28-20-11-22(32-16-23(20)35-36-28)18-10-19(13-30-12-18)39-9-8-37-6-2-3-7-37/h4-5,10-16H,2-3,6-9H2,1H3,(H,33,34)(H,35,36)
InChIKeyQGBHPPSZSAGSOI-UHFFFAOYSA-N
XLogP5.36
TPSA125.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone (CID 136947357) is 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OCCN7CCCC7)c6)cc45)nc23)s1.
What is the InChIKey of 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone?
The InChIKey is QGBHPPSZSAGSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8O2S/c1-17(38)25-4-5-26(40-25)21-14-31-15-24-27(21)34-29(33-24)28-20-11-22(32-16-23(20)35-36-28)18-10-19(13-30-12-18)39-9-8-37-6-2-3-7-37/h4-5,10-16H,2-3,6-9H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone?
1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone has a molecular weight of 550.65 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 136947357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).