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

C31H28FN7O2 — CID 137112049

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

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine (PubChem CID 137112049) has the molecular formula C31H28FN7O2 and a molecular weight of 549.61 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 137112049
• Molecular Formula: C31H28FN7O2
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.23
• IUPAC Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine
• SMILES: COc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)c3n2)c1
• InChI: InChI=1S/C31H28FN7O2/c1-40-23-12-20(15-33-16-23)26-4-5-27-30(36-26)31(38-37-27)28-14-24-25(17-34-18-29(24)35-28)19-10-21(32)13-22(11-19)41-9-8-39-6-2-3-7-39/h4-5,10-18,35H,2-3,6-9H2,1H3,(H,37,38)
• InChIKey: GTJXJDYIVZYNCW-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 104.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	5.85
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-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine (CID 137112049) is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine.

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

The canonical SMILES for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine is COc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)c3n2)c1.

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

The InChIKey is GTJXJDYIVZYNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O2/c1-40-23-12-20(15-33-16-23)26-4-5-27-30(36-26)31(38-37-27)28-14-24-25(17-34-18-29(24)35-28)19-10-21(32)13-22(11-19)41-9-8-39-6-2-3-7-39/h4-5,10-18,35H,2-3,6-9H2,1H3,(H,37,38).

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

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 549.61 g/mol, XLogP of 5.85, 8 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-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 137112049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).