7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-5,6-didehydropyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole

C27H17FN6O — CID 155590056

About 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-5,6-didehydropyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole

7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-5,6-didehydropyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole (PubChem CID 155590056) has the molecular formula C27H17FN6O and a molecular weight of 460.47 g/mol. Its IUPAC name is 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-5,6-didehydropyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole.

Molecular Properties

• Compound Name: 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-5,6-didehydropyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole
• PubChem CID: 155590056
• Molecular Formula: C27H17FN6O
• Molecular Weight: 460.47 g/mol
• Exact Mass: 460.14
• IUPAC Name: 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-5,6-didehydropyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole
• SMILES: COc1ccc2c(c1)CN(c1nc#cc(-c3cccc(C#Cc4cc(F)c5[nH]ncc5c4)n3)n1)C2
• InChI: InChI=1S/C27H17FN6O/c1-35-22-8-6-18-15-34(16-20(18)13-22)27-29-10-9-25(32-27)24-4-2-3-21(31-24)7-5-17-11-19-14-30-33-26(19)23(28)12-17/h2-4,6,8,11-14H,15-16H2,1H3,(H,30,33)
• InChIKey: RITYBGHJLXZDTB-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-5,6-didehydropyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole?

The IUPAC name of 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-5,6-didehydropyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole (CID 155590056) is 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-5,6-didehydropyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole.

What is the SMILES notation for 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-5,6-didehydropyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole?

The canonical SMILES for 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-5,6-didehydropyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole is COc1ccc2c(c1)CN(c1nc#cc(-c3cccc(C#Cc4cc(F)c5[nH]ncc5c4)n3)n1)C2.

What is the InChIKey of 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-5,6-didehydropyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole?

The InChIKey is RITYBGHJLXZDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FN6O/c1-35-22-8-6-18-15-34(16-20(18)13-22)27-29-10-9-25(32-27)24-4-2-3-21(31-24)7-5-17-11-19-14-30-33-26(19)23(28)12-17/h2-4,6,8,11-14H,15-16H2,1H3,(H,30,33).

What are the key properties of 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-5,6-didehydropyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole?

7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-5,6-didehydropyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole has a molecular weight of 460.47 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)-5,6-didehydropyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole is sourced from PubChem (CID 155590056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).