3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol

C22H14FN7O — CID 137040870

About 3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol

3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol (PubChem CID 137040870) has the molecular formula C22H14FN7O and a molecular weight of 411.40 g/mol. Its IUPAC name is 3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-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-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol
• PubChem CID: 137040870
• Molecular Formula: C22H14FN7O
• Molecular Weight: 411.40 g/mol
• Exact Mass: 411.12
• IUPAC Name: 3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-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(-c6cn[nH]c6)cc45)cc23)c1
• InChI: InChI=1S/C22H14FN7O/c23-14-1-11(2-15(31)4-14)18-9-24-10-20-16(18)5-19(28-20)21-17-3-12(13-7-26-27-8-13)6-25-22(17)30-29-21/h1-10,28,31H,(H,26,27)(H,25,29,30)
• InChIKey: HYPWPCVQTGKNPP-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 119.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.40
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-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-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol (CID 137040870) is 3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-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-(1H-pyrazol-4-yl)-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-(1H-pyrazol-4-yl)-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(-c6cn[nH]c6)cc45)cc23)c1.

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

The InChIKey is HYPWPCVQTGKNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN7O/c23-14-1-11(2-15(31)4-14)18-9-24-10-20-16(18)5-19(28-20)21-17-3-12(13-7-26-27-8-13)6-25-22(17)30-29-21/h1-10,28,31H,(H,26,27)(H,25,29,30).

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

3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol has a molecular weight of 411.40 g/mol, XLogP of 4.40, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol is sourced from PubChem (CID 137040870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).