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]methyl]-1-cyclopentylmethanamine

C31H28N8O2 — CID 137042140

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]methyl]-1-cyclopentylmethanamine

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]methyl]-1-cyclopentylmethanamine (PubChem CID 137042140) has the molecular formula C31H28N8O2 and a molecular weight of 544.62 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]methyl]-1-cyclopentylmethanamine.

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]methyl]-1-cyclopentylmethanamine
• PubChem CID: 137042140
• Molecular Formula: C31H28N8O2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.23
• 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]methyl]-1-cyclopentylmethanamine
• SMILES: c1cc(-c2ccc3c(c2)OCO3)c2[nH]c(-c3n[nH]c4ccc(-c5cncc(CNCC6CCCC6)c5)nc34)nc2n1
• InChI: InChI=1S/C31H28N8O2/c1-2-4-18(3-1)13-32-14-19-11-21(16-33-15-19)23-6-7-24-28(35-23)29(39-38-24)31-36-27-22(9-10-34-30(27)37-31)20-5-8-25-26(12-20)41-17-40-25/h5-12,15-16,18,32H,1-4,13-14,17H2,(H,38,39)(H,34,36,37)
• InChIKey: FEDWBHUUTLXVSQ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 126.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	5.63
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]methyl]-1-cyclopentylmethanamine?

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]methyl]-1-cyclopentylmethanamine (CID 137042140) 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]methyl]-1-cyclopentylmethanamine.

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]methyl]-1-cyclopentylmethanamine?

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]methyl]-1-cyclopentylmethanamine is c1cc(-c2ccc3c(c2)OCO3)c2[nH]c(-c3n[nH]c4ccc(-c5cncc(CNCC6CCCC6)c5)nc34)nc2n1.

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]methyl]-1-cyclopentylmethanamine?

The InChIKey is FEDWBHUUTLXVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O2/c1-2-4-18(3-1)13-32-14-19-11-21(16-33-15-19)23-6-7-24-28(35-23)29(39-38-24)31-36-27-22(9-10-34-30(27)37-31)20-5-8-25-26(12-20)41-17-40-25/h5-12,15-16,18,32H,1-4,13-14,17H2,(H,38,39)(H,34,36,37).

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]methyl]-1-cyclopentylmethanamine?

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]methyl]-1-cyclopentylmethanamine has a molecular weight of 544.62 g/mol, XLogP of 5.63, 7 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]methyl]-1-cyclopentylmethanamine is sourced from PubChem (CID 137042140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).