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

C28H23F2N7 — CID 145250680

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

3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 145250680) has the molecular formula C28H23F2N7 and a molecular weight of 495.54 g/mol. Its IUPAC name is 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 145250680
• Molecular Formula: C28H23F2N7
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.20
• IUPAC Name: 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: FC1(F)CCN(Cc2cncc(-c3cnc4n[nH]c(-c5cc6c(C7=CCC=C7)ccnc6[nH]5)c4c3)c2)C1
• InChI: InChI=1S/C28H23F2N7/c29-28(30)6-8-37(16-28)15-17-9-19(13-31-12-17)20-10-23-25(35-36-27(23)33-14-20)24-11-22-21(18-3-1-2-4-18)5-7-32-26(22)34-24/h1,3-5,7,9-14H,2,6,8,15-16H2,(H,32,34)(H,33,35,36)
• InChIKey: RZPMNWZKCFNBFS-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 145250680) is 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

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

The canonical SMILES for 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is FC1(F)CCN(Cc2cncc(-c3cnc4n[nH]c(-c5cc6c(C7=CCC=C7)ccnc6[nH]5)c4c3)c2)C1.

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

The InChIKey is RZPMNWZKCFNBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7/c29-28(30)6-8-37(16-28)15-17-9-19(13-31-12-17)20-10-23-25(35-36-27(23)33-14-20)24-11-22-21(18-3-1-2-4-18)5-7-32-26(22)34-24/h1,3-5,7,9-14H,2,6,8,15-16H2,(H,32,34)(H,33,35,36).

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

3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 495.54 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 145250680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).