3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine

C29H27FN8O — CID 138604221

About 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 138604221) has the molecular formula C29H27FN8O and a molecular weight of 522.59 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 138604221
• Molecular Formula: C29H27FN8O
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.23
• IUPAC Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
• SMILES: Cn1cc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)ccnc5[nH]4)c3c2)cn1
• InChI: InChI=1S/C29H27FN8O/c1-37-17-20(16-33-37)19-12-25-27(35-36-29(25)32-15-19)26-14-24-23(4-5-31-28(24)34-26)18-10-21(30)13-22(11-18)39-9-8-38-6-2-3-7-38/h4-5,10-17H,2-3,6-9H2,1H3,(H,31,34)(H,32,35,36)
• InChIKey: SAIRLFYGAGIKJD-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine (CID 138604221) is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine is Cn1cc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)ccnc5[nH]4)c3c2)cn1.

What is the InChIKey of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is SAIRLFYGAGIKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O/c1-37-17-20(16-33-37)19-12-25-27(35-36-29(25)32-15-19)26-14-24-23(4-5-31-28(24)34-26)18-10-21(30)13-22(11-18)39-9-8-38-6-2-3-7-38/h4-5,10-17H,2-3,6-9H2,1H3,(H,31,34)(H,32,35,36).

What are the key properties of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 522.59 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 138604221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).