3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine

C31H31FN6O — CID 137113217

About 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 137113217) has the molecular formula C31H31FN6O and a molecular weight of 522.63 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 137113217
• Molecular Formula: C31H31FN6O
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.25
• IUPAC Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine
• SMILES: Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(C6=CCNCC6)cc45)cc23)c1
• InChI: InChI=1S/C31H31FN6O/c32-22-14-21(15-23(16-22)39-13-12-38-10-1-2-11-38)24-4-3-5-27-25(24)17-29(35-27)31-26-18-28(20-6-8-33-9-7-20)34-19-30(26)36-37-31/h3-6,14-19,33,35H,1-2,7-13H2,(H,36,37)
• InChIKey: PXFSAXHDWZPPPP-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 81.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine (CID 137113217) is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine is Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(C6=CCNCC6)cc45)cc23)c1.

What is the InChIKey of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is PXFSAXHDWZPPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O/c32-22-14-21(15-23(16-22)39-13-12-38-10-1-2-11-38)24-4-3-5-27-25(24)17-29(35-27)31-26-18-28(20-6-8-33-9-7-20)34-19-30(26)36-37-31/h3-6,14-19,33,35H,1-2,7-13H2,(H,36,37).

What are the key properties of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine?

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 522.63 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 137113217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).