7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline

C29H28FN7O — CID 170649073

About 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline

7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 170649073) has the molecular formula C29H28FN7O and a molecular weight of 509.59 g/mol. Its IUPAC name is 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 170649073
• Molecular Formula: C29H28FN7O
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.23
• IUPAC Name: 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline
• SMILES: CC1NCCc2ccc(-n3cc(-c4nn(C5CCCCO5)c5ccc(-c6cccnc6F)cc45)nn3)cc21
• InChI: InChI=1S/C29H28FN7O/c1-18-23-16-21(9-7-19(23)11-13-31-18)36-17-25(33-35-36)28-24-15-20(22-5-4-12-32-29(22)30)8-10-26(24)37(34-28)27-6-2-3-14-38-27/h4-5,7-10,12,15-18,27,31H,2-3,6,11,13-14H2,1H3
• InChIKey: PFPQVGDHEGHXQH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 82.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline (CID 170649073) is 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline is CC1NCCc2ccc(-n3cc(-c4nn(C5CCCCO5)c5ccc(-c6cccnc6F)cc45)nn3)cc21.

What is the InChIKey of 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline?

The InChIKey is PFPQVGDHEGHXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O/c1-18-23-16-21(9-7-19(23)11-13-31-18)36-17-25(33-35-36)28-24-15-20(22-5-4-12-32-29(22)30)8-10-26(24)37(34-28)27-6-2-3-14-38-27/h4-5,7-10,12,15-18,27,31H,2-3,6,11,13-14H2,1H3.

What are the key properties of 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline?

7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 509.59 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 170649073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).