3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine

C30H26FN7O2 — CID 138603911

About 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine

3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 138603911) has the molecular formula C30H26FN7O2 and a molecular weight of 535.58 g/mol. Its IUPAC name is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 138603911
• Molecular Formula: C30H26FN7O2
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.21
• IUPAC Name: 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
• SMILES: COc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C30H26FN7O2/c1-39-22-9-17(8-20(31)12-22)24-4-7-34-29-25(24)13-27(36-29)28-26-11-19(15-35-30(26)38-37-28)18-10-23(16-33-14-18)40-21-2-5-32-6-3-21/h4,7-16,21,32H,2-3,5-6H2,1H3,(H,34,36)(H,35,37,38)
• InChIKey: DOVZOGVOLFBOPC-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 113.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine (CID 138603911) is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine is COc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1.

What is the InChIKey of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is DOVZOGVOLFBOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O2/c1-39-22-9-17(8-20(31)12-22)24-4-7-34-29-25(24)13-27(36-29)28-26-11-19(15-35-30(26)38-37-28)18-10-23(16-33-14-18)40-21-2-5-32-6-3-21/h4,7-16,21,32H,2-3,5-6H2,1H3,(H,34,36)(H,35,37,38).

What are the key properties of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine?

3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 535.58 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 138603911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).