2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-thiophen-3-yl-1H-imidazo[4,5-b]pyridine

C26H20F2N8S — CID 137042039

About 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-thiophen-3-yl-1H-imidazo[4,5-b]pyridine

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-thiophen-3-yl-1H-imidazo[4,5-b]pyridine (PubChem CID 137042039) 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]-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-thiophen-3-yl-1H-imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-thiophen-3-yl-1H-imidazo[4,5-b]pyridine
• PubChem CID: 137042039
• 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]-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-thiophen-3-yl-1H-imidazo[4,5-b]pyridine
• SMILES: FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5nc6nccc(-c7ccsc7)c6[nH]5)c4n3)c2)C1
• InChI: InChI=1S/C26H20F2N8S/c27-26(28)5-7-36(14-26)12-15-9-17(11-29-10-15)19-1-2-20-22(31-19)23(35-34-20)25-32-21-18(16-4-8-37-13-16)3-6-30-24(21)33-25/h1-4,6,8-11,13H,5,7,12,14H2,(H,34,35)(H,30,32,33)
• InChIKey: IBKMVBGNQUGXOA-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]-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-thiophen-3-yl-1H-imidazo[4,5-b]pyridine?

The IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-thiophen-3-yl-1H-imidazo[4,5-b]pyridine (CID 137042039) is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-thiophen-3-yl-1H-imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-thiophen-3-yl-1H-imidazo[4,5-b]pyridine?

The canonical SMILES for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-thiophen-3-yl-1H-imidazo[4,5-b]pyridine is FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5nc6nccc(-c7ccsc7)c6[nH]5)c4n3)c2)C1.

What is the InChIKey of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-thiophen-3-yl-1H-imidazo[4,5-b]pyridine?

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

What are the key properties of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-thiophen-3-yl-1H-imidazo[4,5-b]pyridine?

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-thiophen-3-yl-1H-imidazo[4,5-b]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]-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-thiophen-3-yl-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 137042039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).