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

C26H20F2N8S — CID 136944958

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

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine (PubChem CID 136944958) has the molecular formula C26H20F2N8S and a molecular weight of 514.57 g/mol. Its IUPAC name is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine
• PubChem CID: 136944958
• Molecular Formula: C26H20F2N8S
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.15
• IUPAC Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine
• SMILES: FC1(F)CCN(Cc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7ccsc7)nccc6[nH]5)c4c3)c2)C1
• InChI: InChI=1S/C26H20F2N8S/c27-26(28)3-5-36(14-26)12-15-7-17(10-29-9-15)18-8-19-22(34-35-24(19)31-11-18)25-32-20-1-4-30-21(23(20)33-25)16-2-6-37-13-16/h1-2,4,6-11,13H,3,5,12,14H2,(H,32,33)(H,31,34,35)
• InChIKey: XKYCNXOLGKTCAM-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine (CID 136944958) is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine.

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

The canonical SMILES for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine is FC1(F)CCN(Cc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7ccsc7)nccc6[nH]5)c4c3)c2)C1.

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

The InChIKey is XKYCNXOLGKTCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N8S/c27-26(28)3-5-36(14-26)12-15-7-17(10-29-9-15)18-8-19-22(34-35-24(19)31-11-18)25-32-20-1-4-30-21(23(20)33-25)16-2-6-37-13-16/h1-2,4,6-11,13H,3,5,12,14H2,(H,32,33)(H,31,34,35).

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

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine has a molecular weight of 514.57 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-thiophen-3-yl-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 136944958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).