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

C31H26N8O3 — CID 137041744

IUPACN-[5-[3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6ccc7c(c6)OCO7)c5[nH]4)c3n2)c1)C1CCCCC1
InChIInChI=1S/C31H26N8O3/c40-31(17-4-2-1-3-5-17)34-20-12-19(14-32-15-20)22-7-8-23-27(35-22)28(39-38-23)30-36-26-21(10-11-33-29(26)37-30)18-6-9-24-25(13-18)42-16-41-24/h6-15,17H,1-5,16H2,(H,34,40)(H,38,39)(H,33,36,37)
InChIKeyNPRVVMLYBHJMLI-UHFFFAOYSA-N
MW558.60 g/mol
LogP5.87
Rot. Bonds5

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

N-[5-[3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137041744) has the molecular formula C31H26N8O3 and a molecular weight of 558.60 g/mol. Its IUPAC name is N-[5-[3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
PubChem CID137041744
Molecular FormulaC31H26N8O3
Molecular Weight558.60 g/mol
Exact Mass558.21
IUPAC NameN-[5-[3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6ccc7c(c6)OCO7)c5[nH]4)c3n2)c1)C1CCCCC1
InChIInChI=1S/C31H26N8O3/c40-31(17-4-2-1-3-5-17)34-20-12-19(14-32-15-20)22-7-8-23-27(35-22)28(39-38-23)30-36-26-21(10-11-33-29(26)37-30)18-6-9-24-25(13-18)42-16-41-24/h6-15,17H,1-5,16H2,(H,34,40)(H,38,39)(H,33,36,37)
InChIKeyNPRVVMLYBHJMLI-UHFFFAOYSA-N
XLogP5.87
TPSA143.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137041744) is N-[5-[3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6ccc7c(c6)OCO7)c5[nH]4)c3n2)c1)C1CCCCC1.
What is the InChIKey of N-[5-[3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The InChIKey is NPRVVMLYBHJMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N8O3/c40-31(17-4-2-1-3-5-17)34-20-12-19(14-32-15-20)22-7-8-23-27(35-22)28(39-38-23)30-36-26-21(10-11-33-29(26)37-30)18-6-9-24-25(13-18)42-16-41-24/h6-15,17H,1-5,16H2,(H,34,40)(H,38,39)(H,33,36,37).
What are the key properties of N-[5-[3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
N-[5-[3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 558.60 g/mol, XLogP of 5.87, 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)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137041744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).