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

C28H21F3N8 — CID 136944834

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

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridine (PubChem CID 136944834) 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]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridine
• PubChem CID: 136944834
• 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]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridine
• SMILES: Fc1ccccc1-c1nccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)nc12
• InChI: InChI=1S/C28H21F3N8/c29-21-4-2-1-3-19(21)23-25-22(5-7-33-23)35-27(36-25)24-20-10-18(13-34-26(20)38-37-24)17-9-16(11-32-12-17)14-39-8-6-28(30,31)15-39/h1-5,7,9-13H,6,8,14-15H2,(H,35,36)(H,34,37,38)
• InChIKey: RXVWRJJOEHXGBJ-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]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridine?

The IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridine (CID 136944834) is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridine.

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

The canonical SMILES for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridine is Fc1ccccc1-c1nccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)nc12.

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

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

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

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(2-fluorophenyl)-1H-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]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 136944834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).