N-[5-[3-[7-(1,3-benzodioxol-5-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide

C31H20N8O3 — CID 137110498

IUPACN-[5-[3-[7-(1,3-benzodioxol-5-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc7c(c6)OCO7)cncc5[nH]4)c3n2)c1)c1ccccc1
InChIInChI=1S/C31H20N8O3/c40-31(17-4-2-1-3-5-17)34-20-10-19(12-32-13-20)22-7-8-23-28(35-22)29(39-38-23)30-36-24-15-33-14-21(27(24)37-30)18-6-9-25-26(11-18)42-16-41-25/h1-15H,16H2,(H,34,40)(H,36,37)(H,38,39)
InChIKeyUXHMWLQNNHTFFW-UHFFFAOYSA-N
MW552.55 g/mol
LogP5.61
Rot. Bonds5

About N-[5-[3-[7-(1,3-benzodioxol-5-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide

N-[5-[3-[7-(1,3-benzodioxol-5-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 137110498) has the molecular formula C31H20N8O3 and a molecular weight of 552.55 g/mol. Its IUPAC name is N-[5-[3-[7-(1,3-benzodioxol-5-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[3-[7-(1,3-benzodioxol-5-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
PubChem CID137110498
Molecular FormulaC31H20N8O3
Molecular Weight552.55 g/mol
Exact Mass552.17
IUPAC NameN-[5-[3-[7-(1,3-benzodioxol-5-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc7c(c6)OCO7)cncc5[nH]4)c3n2)c1)c1ccccc1
InChIInChI=1S/C31H20N8O3/c40-31(17-4-2-1-3-5-17)34-20-10-19(12-32-13-20)22-7-8-23-28(35-22)29(39-38-23)30-36-24-15-33-14-21(27(24)37-30)18-6-9-25-26(11-18)42-16-41-25/h1-15H,16H2,(H,34,40)(H,36,37)(H,38,39)
InChIKeyUXHMWLQNNHTFFW-UHFFFAOYSA-N
XLogP5.61
TPSA143.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-[3-[7-(1,3-benzodioxol-5-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[7-(1,3-benzodioxol-5-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[3-[7-(1,3-benzodioxol-5-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide (CID 137110498) is N-[5-[3-[7-(1,3-benzodioxol-5-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[3-[7-(1,3-benzodioxol-5-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[3-[7-(1,3-benzodioxol-5-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc7c(c6)OCO7)cncc5[nH]4)c3n2)c1)c1ccccc1.
What is the InChIKey of N-[5-[3-[7-(1,3-benzodioxol-5-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide?
The InChIKey is UXHMWLQNNHTFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N8O3/c40-31(17-4-2-1-3-5-17)34-20-10-19(12-32-13-20)22-7-8-23-28(35-22)29(39-38-23)30-36-24-15-33-14-21(27(24)37-30)18-6-9-25-26(11-18)42-16-41-25/h1-15H,16H2,(H,34,40)(H,36,37)(H,38,39).
What are the key properties of N-[5-[3-[7-(1,3-benzodioxol-5-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide?
N-[5-[3-[7-(1,3-benzodioxol-5-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 552.55 g/mol, XLogP of 5.61, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[7-(1,3-benzodioxol-5-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 137110498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).