3-fluoro-5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol

C31H22FN7O2 — CID 137281315

About 3-fluoro-5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol

3-fluoro-5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol (PubChem CID 137281315) has the molecular formula C31H22FN7O2 and a molecular weight of 543.56 g/mol. Its IUPAC name is 3-fluoro-5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol.

Molecular Properties

• Compound Name: 3-fluoro-5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol
• PubChem CID: 137281315
• Molecular Formula: C31H22FN7O2
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.18
• IUPAC Name: 3-fluoro-5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol
• SMILES: Oc1cc(F)cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(O)c7ccccc7)c6)cc45)cc23)c1
• InChI: InChI=1S/C31H22FN7O2/c32-21-6-18(8-23(40)10-21)26-15-34-16-28-24(26)11-27(37-28)29-25-9-20(13-35-30(25)39-38-29)19-7-22(14-33-12-19)36-31(41)17-4-2-1-3-5-17/h1-16,31,36-37,40-41H,(H,35,38,39)
• InChIKey: CSIXKSVWVBAKLD-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 135.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	5
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 3-fluoro-5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol?

The IUPAC name of 3-fluoro-5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol (CID 137281315) is 3-fluoro-5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol.

What is the SMILES notation for 3-fluoro-5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol?

The canonical SMILES for 3-fluoro-5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol is Oc1cc(F)cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(O)c7ccccc7)c6)cc45)cc23)c1.

What is the InChIKey of 3-fluoro-5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol?

The InChIKey is CSIXKSVWVBAKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN7O2/c32-21-6-18(8-23(40)10-21)26-15-34-16-28-24(26)11-27(37-28)29-25-9-20(13-35-30(25)39-38-29)19-7-22(14-33-12-19)36-31(41)17-4-2-1-3-5-17/h1-16,31,36-37,40-41H,(H,35,38,39).

What are the key properties of 3-fluoro-5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol?

3-fluoro-5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol has a molecular weight of 543.56 g/mol, XLogP of 6.18, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol is sourced from PubChem (CID 137281315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).