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

C28H22F2N8 — CID 138603998

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

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 138603998) has the molecular formula C28H22F2N8 and a molecular weight of 508.54 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 138603998
• Molecular Formula: C28H22F2N8
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.19
• IUPAC Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
• SMILES: FC1(F)CCN(Cc2cncc(-c3cnc4n[nH]c(-c5cc6c(-c7cccnc7)ccnc6[nH]5)c4c3)c2)C1
• InChI: InChI=1S/C28H22F2N8/c29-28(30)4-7-38(16-28)15-17-8-19(13-32-11-17)20-9-23-25(36-37-27(23)34-14-20)24-10-22-21(3-6-33-26(22)35-24)18-2-1-5-31-12-18/h1-3,5-6,8-14H,4,7,15-16H2,(H,33,35)(H,34,36,37)
• InChIKey: IKNVCGMWGDINTR-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine (CID 138603998) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine.

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

The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine is FC1(F)CCN(Cc2cncc(-c3cnc4n[nH]c(-c5cc6c(-c7cccnc7)ccnc6[nH]5)c4c3)c2)C1.

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

The InChIKey is IKNVCGMWGDINTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N8/c29-28(30)4-7-38(16-28)15-17-8-19(13-32-11-17)20-9-23-25(36-37-27(23)34-14-20)24-10-22-21(3-6-33-26(22)35-24)18-2-1-5-31-12-18/h1-3,5-6,8-14H,4,7,15-16H2,(H,33,35)(H,34,36,37).

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

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 508.54 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 138603998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).