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

C35H33F3N8O — CID 137115486

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

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 137115486) has the molecular formula C35H33F3N8O and a molecular weight of 638.70 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 137115486
• Molecular Formula: C35H33F3N8O
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.27
• IUPAC Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine
• SMILES: Fc1cc(OCCN2CCCC2)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1
• InChI: InChI=1S/C35H33F3N8O/c36-25-10-23(11-26(12-25)47-8-7-45-4-1-2-5-45)29-17-40-18-32-27(29)13-31(42-32)34-28-14-30(41-19-33(28)43-44-34)24-9-22(15-39-16-24)20-46-6-3-35(37,38)21-46/h9-19,42H,1-8,20-21H2,(H,43,44)
• InChIKey: OEKIHCQALBJDRS-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 98.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.70
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine (CID 137115486) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine.

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

The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine is Fc1cc(OCCN2CCCC2)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1.

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

The InChIKey is OEKIHCQALBJDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N8O/c36-25-10-23(11-26(12-25)47-8-7-45-4-1-2-5-45)29-17-40-18-32-27(29)13-31(42-32)34-28-14-30(41-19-33(28)43-44-34)24-9-22(15-39-16-24)20-46-6-3-35(37,38)21-46/h9-19,42H,1-8,20-21H2,(H,43,44).

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

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 638.70 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 137115486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).