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

C32H30FN7 — CID 145251391

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

3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine (PubChem CID 145251391) has the molecular formula C32H30FN7 and a molecular weight of 531.64 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 145251391
• Molecular Formula: C32H30FN7
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.25
• IUPAC Name: 3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine
• SMILES: Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CCCN7CCCC7)c6)ccnc5[nH]4)c3n2)c1
• InChI: InChI=1S/C32H30FN7/c1-20-13-23(19-34-18-20)27-6-7-28-30(36-27)31(39-38-28)29-17-26-25(8-9-35-32(26)37-29)22-14-21(15-24(33)16-22)5-4-12-40-10-2-3-11-40/h6-9,13-19H,2-5,10-12H2,1H3,(H,35,37)(H,38,39)
• InChIKey: PKLQVIIIVZZBRJ-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine (CID 145251391) is 3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine.

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

The canonical SMILES for 3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine is Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CCCN7CCCC7)c6)ccnc5[nH]4)c3n2)c1.

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

The InChIKey is PKLQVIIIVZZBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7/c1-20-13-23(19-34-18-20)27-6-7-28-30(36-27)31(39-38-28)29-17-26-25(8-9-35-32(26)37-29)22-14-21(15-24(33)16-22)5-4-12-40-10-2-3-11-40/h6-9,13-19H,2-5,10-12H2,1H3,(H,35,37)(H,38,39).

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

3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 531.64 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 145251391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).