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

C39H33FN8O2 — CID 170648955

About 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-naphthalen-1-yl-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-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 170648955) has the molecular formula C39H33FN8O2 and a molecular weight of 664.75 g/mol. Its IUPAC name is 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-naphthalen-1-yl-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-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 170648955
• Molecular Formula: C39H33FN8O2
• Molecular Weight: 664.75 g/mol
• Exact Mass: 664.27
• IUPAC Name: 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: O=C(Nc1cccc2ccccc12)N1CCc2ccc(-n3cc(-c4nn(C5CCCCO5)c5ccc(-c6cccnc6F)cc45)nn3)cc2C1
• InChI: InChI=1S/C39H33FN8O2/c40-38-31(10-6-18-41-38)27-14-16-35-32(22-27)37(44-48(35)36-12-3-4-20-50-36)34-24-47(45-43-34)29-15-13-25-17-19-46(23-28(25)21-29)39(49)42-33-11-5-8-26-7-1-2-9-30(26)33/h1-2,5-11,13-16,18,21-22,24,36H,3-4,12,17,19-20,23H2,(H,42,49)
• InChIKey: FHTDNKBPKXZTNO-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 102.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.75
LogP ≤ 5	7.93
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]-N-naphthalen-1-yl-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-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 170648955) is 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-naphthalen-1-yl-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-naphthalen-1-yl-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-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1cccc2ccccc12)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-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is FHTDNKBPKXZTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33FN8O2/c40-38-31(10-6-18-41-38)27-14-16-35-32(22-27)37(44-48(35)36-12-3-4-20-50-36)34-24-47(45-43-34)29-15-13-25-17-19-46(23-28(25)21-29)39(49)42-33-11-5-8-26-7-1-2-9-30(26)33/h1-2,5-11,13-16,18,21-22,24,36H,3-4,12,17,19-20,23H2,(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-naphthalen-1-yl-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-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 664.75 g/mol, XLogP of 7.93, 5 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]-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 170648955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).