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]cyclobutanecarboxamide

C29H22N8O3 — CID 137042211

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]cyclobutanecarboxamide

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]cyclobutanecarboxamide (PubChem CID 137042211) has the molecular formula C29H22N8O3 and a molecular weight of 530.55 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]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: 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]cyclobutanecarboxamide
• PubChem CID: 137042211
• Molecular Formula: C29H22N8O3
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.18
• IUPAC Name: 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]cyclobutanecarboxamide
• SMILES: O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6ccc7c(c6)OCO7)c5[nH]4)c3n2)c1)C1CCC1
• InChI: InChI=1S/C29H22N8O3/c38-29(15-2-1-3-15)32-18-10-17(12-30-13-18)20-5-6-21-25(33-20)26(37-36-21)28-34-24-19(8-9-31-27(24)35-28)16-4-7-22-23(11-16)40-14-39-22/h4-13,15H,1-3,14H2,(H,32,38)(H,36,37)(H,31,34,35)
• InChIKey: FKWONMQLZBIUDE-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 143.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]cyclobutanecarboxamide?

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]cyclobutanecarboxamide (CID 137042211) 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]cyclobutanecarboxamide.

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]cyclobutanecarboxamide?

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]cyclobutanecarboxamide is O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6ccc7c(c6)OCO7)c5[nH]4)c3n2)c1)C1CCC1.

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]cyclobutanecarboxamide?

The InChIKey is FKWONMQLZBIUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N8O3/c38-29(15-2-1-3-15)32-18-10-17(12-30-13-18)20-5-6-21-25(33-20)26(37-36-21)28-34-24-19(8-9-31-27(24)35-28)16-4-7-22-23(11-16)40-14-39-22/h4-13,15H,1-3,14H2,(H,32,38)(H,36,37)(H,31,34,35).

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]cyclobutanecarboxamide?

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]cyclobutanecarboxamide has a molecular weight of 530.55 g/mol, XLogP of 5.09, 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]cyclobutanecarboxamide is sourced from PubChem (CID 137042211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).