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

C29H23F3N8 — CID 136945941

About 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(3-fluoro-5-methylphenyl)-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-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-c]pyridine (PubChem CID 136945941) has the molecular formula C29H23F3N8 and a molecular weight of 540.55 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-(3-fluoro-5-methylphenyl)-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-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-c]pyridine
• PubChem CID: 136945941
• Molecular Formula: C29H23F3N8
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.20
• IUPAC Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-c]pyridine
• SMILES: Cc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1
• InChI: InChI=1S/C29H23F3N8/c1-16-6-18(9-21(30)7-16)24-26-23(2-4-34-24)36-28(37-26)25-22-10-20(13-35-27(22)39-38-25)19-8-17(11-33-12-19)14-40-5-3-29(31,32)15-40/h2,4,6-13H,3,5,14-15H2,1H3,(H,36,37)(H,35,38,39)
• InChIKey: KHGZQJGAGMZNGX-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	5.91
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-(3-fluoro-5-methylphenyl)-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-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-c]pyridine (CID 136945941) is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(3-fluoro-5-methylphenyl)-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-(3-fluoro-5-methylphenyl)-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-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-c]pyridine is Cc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1.

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-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-c]pyridine?

The InChIKey is KHGZQJGAGMZNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N8/c1-16-6-18(9-21(30)7-16)24-26-23(2-4-34-24)36-28(37-26)25-22-10-20(13-35-27(22)39-38-25)19-8-17(11-33-12-19)14-40-5-3-29(31,32)15-40/h2,4,6-13H,3,5,14-15H2,1H3,(H,36,37)(H,35,38,39).

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-(3-fluoro-5-methylphenyl)-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-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-c]pyridine has a molecular weight of 540.55 g/mol, XLogP of 5.91, 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-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 136945941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).