cyclobutyl-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

C28H22F2N8O — CID 137286640

About cyclobutyl-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

cyclobutyl-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137286640) has the molecular formula C28H22F2N8O and a molecular weight of 524.54 g/mol. Its IUPAC name is cyclobutyl-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

• Compound Name: cyclobutyl-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
• PubChem CID: 137286640
• Molecular Formula: C28H22F2N8O
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.19
• IUPAC Name: cyclobutyl-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
• SMILES: OC(Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6ccc(F)cc6)c5[nH]4)c3c2F)c1)C1CCC1
• InChI: InChI=1S/C28H22F2N8O/c29-17-6-4-14(5-7-17)19-8-9-32-26-23(19)35-27(36-26)24-21-22(30)20(13-33-25(21)38-37-24)16-10-18(12-31-11-16)34-28(39)15-2-1-3-15/h4-13,15,28,34,39H,1-3H2,(H,32,35,36)(H,33,37,38)
• InChIKey: MEYKUVGQFPXXFH-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 128.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The IUPAC name of cyclobutyl-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (CID 137286640) is cyclobutyl-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

What is the SMILES notation for cyclobutyl-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The canonical SMILES for cyclobutyl-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is OC(Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6ccc(F)cc6)c5[nH]4)c3c2F)c1)C1CCC1.

What is the InChIKey of cyclobutyl-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The InChIKey is MEYKUVGQFPXXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N8O/c29-17-6-4-14(5-7-17)19-8-9-32-26-23(19)35-27(36-26)24-21-22(30)20(13-33-25(21)38-37-24)16-10-18(12-31-11-16)34-28(39)15-2-1-3-15/h4-13,15,28,34,39H,1-3H2,(H,32,35,36)(H,33,37,38).

What are the key properties of cyclobutyl-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

cyclobutyl-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 524.54 g/mol, XLogP of 5.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137286640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).