2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine

C28H21F3N8 — CID 136946451

About 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine (PubChem CID 136946451) has the molecular formula C28H21F3N8 and a molecular weight of 526.53 g/mol. Its IUPAC name is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine
• PubChem CID: 136946451
• Molecular Formula: C28H21F3N8
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.18
• IUPAC Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine
• SMILES: Fc1ccccc1-c1cncc2[nH]c(-c3n[nH]c4cnc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)nc12
• InChI: InChI=1S/C28H21F3N8/c29-21-4-2-1-3-18(21)20-11-33-12-24-25(20)36-27(35-24)26-19-8-22(34-13-23(19)37-38-26)17-7-16(9-32-10-17)14-39-6-5-28(30,31)15-39/h1-4,7-13H,5-6,14-15H2,(H,35,36)(H,37,38)
• InChIKey: ZXYCUCOWSZIWES-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine?

The IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine (CID 136946451) is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine.

What is the SMILES notation for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine?

The canonical SMILES for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine is Fc1ccccc1-c1cncc2[nH]c(-c3n[nH]c4cnc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)nc12.

What is the InChIKey of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine?

The InChIKey is ZXYCUCOWSZIWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N8/c29-21-4-2-1-3-18(21)20-11-33-12-24-25(20)36-27(35-24)26-19-8-22(34-13-23(19)37-38-26)17-7-16(9-32-10-17)14-39-6-5-28(30,31)15-39/h1-4,7-13H,5-6,14-15H2,(H,35,36)(H,37,38).

What are the key properties of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine?

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine has a molecular weight of 526.53 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 136946451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).