7-[4-[5-(2-fluoro-3-pyridinyl)-1H-indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline

C31H26FN7 — CID 170649083

About 7-[4-[5-(2-fluoro-3-pyridinyl)-1H-indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline

7-[4-[5-(2-fluoro-3-pyridinyl)-1H-indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 170649083) has the molecular formula C31H26FN7 and a molecular weight of 515.60 g/mol. Its IUPAC name is 7-[4-[5-(2-fluoro-3-pyridinyl)-1H-indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 7-[4-[5-(2-fluoro-3-pyridinyl)-1H-indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
• PubChem CID: 170649083
• Molecular Formula: C31H26FN7
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.22
• IUPAC Name: 7-[4-[5-(2-fluoro-3-pyridinyl)-1H-indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
• SMILES: Cc1ccc(CN2CCc3ccc(-n4cc(-c5n[nH]c6ccc(-c7cccnc7F)cc56)nn4)cc3C2)cc1
• InChI: InChI=1S/C31H26FN7/c1-20-4-6-21(7-5-20)17-38-14-12-22-8-10-25(15-24(22)18-38)39-19-29(35-37-39)30-27-16-23(9-11-28(27)34-36-30)26-3-2-13-33-31(26)32/h2-11,13,15-16,19H,12,14,17-18H2,1H3,(H,34,36)
• InChIKey: DHTCBSVXPSOPAK-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-1H-indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 7-[4-[5-(2-fluoro-3-pyridinyl)-1H-indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 170649083) is 7-[4-[5-(2-fluoro-3-pyridinyl)-1H-indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline.

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

The canonical SMILES for 7-[4-[5-(2-fluoro-3-pyridinyl)-1H-indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline is Cc1ccc(CN2CCc3ccc(-n4cc(-c5n[nH]c6ccc(-c7cccnc7F)cc56)nn4)cc3C2)cc1.

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

The InChIKey is DHTCBSVXPSOPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN7/c1-20-4-6-21(7-5-20)17-38-14-12-22-8-10-25(15-24(22)18-38)39-19-29(35-37-39)30-27-16-23(9-11-28(27)34-36-30)26-3-2-13-33-31(26)32/h2-11,13,15-16,19H,12,14,17-18H2,1H3,(H,34,36).

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

7-[4-[5-(2-fluoro-3-pyridinyl)-1H-indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 515.60 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[5-(2-fluoro-3-pyridinyl)-1H-indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 170649083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).