7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C36H30F4N8O3 — CID 170648908

About 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 170648908) has the molecular formula C36H30F4N8O3 and a molecular weight of 698.68 g/mol. Its IUPAC name is 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 170648908
• Molecular Formula: C36H30F4N8O3
• Molecular Weight: 698.68 g/mol
• Exact Mass: 698.24
• IUPAC Name: 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCc2ccc(-n3cc(-c4nn(C5CCCCO5)c5ccc(-c6cccnc6F)cc45)nn3)cc2C1
• InChI: InChI=1S/C36H30F4N8O3/c37-34-28(4-3-15-41-34)23-7-13-31-29(19-23)33(44-48(31)32-5-1-2-17-50-32)30-21-47(45-43-30)26-10-6-22-14-16-46(20-24(22)18-26)35(49)42-25-8-11-27(12-9-25)51-36(38,39)40/h3-4,6-13,15,18-19,21,32H,1-2,5,14,16-17,20H2,(H,42,49)
• InChIKey: AUIFZIINDBVBLH-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 112.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.68
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 170648908) is 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCc2ccc(-n3cc(-c4nn(C5CCCCO5)c5ccc(-c6cccnc6F)cc45)nn3)cc2C1.

What is the InChIKey of 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is AUIFZIINDBVBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F4N8O3/c37-34-28(4-3-15-41-34)23-7-13-31-29(19-23)33(44-48(31)32-5-1-2-17-50-32)30-21-47(45-43-30)26-10-6-22-14-16-46(20-24(22)18-26)35(49)42-25-8-11-27(12-9-25)51-36(38,39)40/h3-4,6-13,15,18-19,21,32H,1-2,5,14,16-17,20H2,(H,42,49).

What are the key properties of 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 698.68 g/mol, XLogP of 7.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 170648908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).