5-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,7-dihydropyrazolo[3,4-d]azepine

C29H28N8S — CID 145033729

About 5-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,7-dihydropyrazolo[3,4-d]azepine

5-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,7-dihydropyrazolo[3,4-d]azepine (PubChem CID 145033729) has the molecular formula C29H28N8S and a molecular weight of 520.67 g/mol. Its IUPAC name is 5-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,7-dihydropyrazolo[3,4-d]azepine.

Molecular Properties

• Compound Name: 5-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,7-dihydropyrazolo[3,4-d]azepine
• PubChem CID: 145033729
• Molecular Formula: C29H28N8S
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.22
• IUPAC Name: 5-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,7-dihydropyrazolo[3,4-d]azepine
• SMILES: C1=c2[nH]nc(-c3nc4c(-c5cccs5)nccc4[nH]3)c2=CC(c2cncc(CCCN3CCCC3)c2)=NC1
• InChI: InChI=1S/C29H28N8S/c1-2-12-37(11-1)13-3-5-19-15-20(18-30-17-19)24-16-21-22(7-9-31-24)35-36-26(21)29-33-23-8-10-32-28(27(23)34-29)25-6-4-14-38-25/h4,6-8,10,14-18,35H,1-3,5,9,11-13H2,(H,33,34)
• InChIKey: GECOAXPDIUAJNW-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 98.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,7-dihydropyrazolo[3,4-d]azepine?

The IUPAC name of 5-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,7-dihydropyrazolo[3,4-d]azepine (CID 145033729) is 5-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,7-dihydropyrazolo[3,4-d]azepine.

What is the SMILES notation for 5-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,7-dihydropyrazolo[3,4-d]azepine?

The canonical SMILES for 5-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,7-dihydropyrazolo[3,4-d]azepine is C1=c2[nH]nc(-c3nc4c(-c5cccs5)nccc4[nH]3)c2=CC(c2cncc(CCCN3CCCC3)c2)=NC1.

What is the InChIKey of 5-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,7-dihydropyrazolo[3,4-d]azepine?

The InChIKey is GECOAXPDIUAJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8S/c1-2-12-37(11-1)13-3-5-19-15-20(18-30-17-19)24-16-21-22(7-9-31-24)35-36-26(21)29-33-23-8-10-32-28(27(23)34-29)25-6-4-14-38-25/h4,6-8,10,14-18,35H,1-3,5,9,11-13H2,(H,33,34).

What are the key properties of 5-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,7-dihydropyrazolo[3,4-d]azepine?

5-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,7-dihydropyrazolo[3,4-d]azepine has a molecular weight of 520.67 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1,7-dihydropyrazolo[3,4-d]azepine is sourced from PubChem (CID 145033729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).