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

C28H22F2N8 — CID 137133950

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

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-pyridin-3-yl-1H-imidazo[4,5-b]pyridine (PubChem CID 137133950) has the molecular formula C28H22F2N8 and a molecular weight of 508.54 g/mol. Its IUPAC name is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-pyridin-3-yl-1H-imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-pyridin-3-yl-1H-imidazo[4,5-b]pyridine
• PubChem CID: 137133950
• Molecular Formula: C28H22F2N8
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.19
• IUPAC Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-pyridin-3-yl-1H-imidazo[4,5-b]pyridine
• SMILES: FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5nc6nccc(-c7cccnc7)c6[nH]5)c4c3)c2)C1
• InChI: InChI=1S/C28H22F2N8/c29-28(30)6-9-38(16-28)15-17-10-20(14-32-12-17)18-3-4-23-22(11-18)25(37-36-23)27-34-24-21(5-8-33-26(24)35-27)19-2-1-7-31-13-19/h1-5,7-8,10-14H,6,9,15-16H2,(H,36,37)(H,33,34,35)
• InChIKey: GQOMFFGWIZFTOB-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 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-pyridin-3-yl-1H-imidazo[4,5-b]pyridine?

The IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-pyridin-3-yl-1H-imidazo[4,5-b]pyridine (CID 137133950) is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-pyridin-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-indazol-3-yl]-7-pyridin-3-yl-1H-imidazo[4,5-b]pyridine?

The canonical SMILES for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-pyridin-3-yl-1H-imidazo[4,5-b]pyridine is FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5nc6nccc(-c7cccnc7)c6[nH]5)c4c3)c2)C1.

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

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

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

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-pyridin-3-yl-1H-imidazo[4,5-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 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-pyridin-3-yl-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 137133950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).