2-[2-fluoro-5-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyridin-3-yl]thieno[3,2-b]pyridine

C42H27FN8S — CID 141325335

About 2-[2-fluoro-5-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyridin-3-yl]thieno[3,2-b]pyridine

2-[2-fluoro-5-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyridin-3-yl]thieno[3,2-b]pyridine (PubChem CID 141325335) has the molecular formula C42H27FN8S and a molecular weight of 694.80 g/mol. Its IUPAC name is 2-[2-fluoro-5-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyridin-3-yl]thieno[3,2-b]pyridine.

Molecular Properties

• Compound Name: 2-[2-fluoro-5-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyridin-3-yl]thieno[3,2-b]pyridine
• PubChem CID: 141325335
• Molecular Formula: C42H27FN8S
• Molecular Weight: 694.80 g/mol
• Exact Mass: 694.21
• IUPAC Name: 2-[2-fluoro-5-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyridin-3-yl]thieno[3,2-b]pyridine
• SMILES: FC1C(c2cc3ncccc3s2)=C(c2cc3ncccc3[nH]2)C(c2n[nH]c3ccccc23)=C(c2[nH]cc3ccccc23)N1c1cc2ccccc2[nH]1
• InChI: InChI=1S/C42H27FN8S/c43-42-37(34-21-31-33(52-34)16-8-18-45-31)36(32-20-30-29(47-32)15-7-17-44-30)38(39-26-12-4-6-14-28(26)49-50-39)41(40-25-11-3-1-10-24(25)22-46-40)51(42)35-19-23-9-2-5-13-27(23)48-35/h1-22,42,46-48H,(H,49,50)
• InChIKey: DKKSYUXGMFARCZ-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 105.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.80
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyridin-3-yl]thieno[3,2-b]pyridine?

The IUPAC name of 2-[2-fluoro-5-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyridin-3-yl]thieno[3,2-b]pyridine (CID 141325335) is 2-[2-fluoro-5-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyridin-3-yl]thieno[3,2-b]pyridine.

What is the SMILES notation for 2-[2-fluoro-5-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyridin-3-yl]thieno[3,2-b]pyridine?

The canonical SMILES for 2-[2-fluoro-5-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyridin-3-yl]thieno[3,2-b]pyridine is FC1C(c2cc3ncccc3s2)=C(c2cc3ncccc3[nH]2)C(c2n[nH]c3ccccc23)=C(c2[nH]cc3ccccc23)N1c1cc2ccccc2[nH]1.

What is the InChIKey of 2-[2-fluoro-5-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyridin-3-yl]thieno[3,2-b]pyridine?

The InChIKey is DKKSYUXGMFARCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27FN8S/c43-42-37(34-21-31-33(52-34)16-8-18-45-31)36(32-20-30-29(47-32)15-7-17-44-30)38(39-26-12-4-6-14-28(26)49-50-39)41(40-25-11-3-1-10-24(25)22-46-40)51(42)35-19-23-9-2-5-13-27(23)48-35/h1-22,42,46-48H,(H,49,50).

What are the key properties of 2-[2-fluoro-5-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyridin-3-yl]thieno[3,2-b]pyridine?

2-[2-fluoro-5-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyridin-3-yl]thieno[3,2-b]pyridine has a molecular weight of 694.80 g/mol, XLogP of 10.31, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-5-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyridin-3-yl]thieno[3,2-b]pyridine is sourced from PubChem (CID 141325335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).