7-[4-[5-(2,6-difluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline

C29H27F2N7O — CID 170648979

About 7-[4-[5-(2,6-difluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline

7-[4-[5-(2,6-difluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 170648979) has the molecular formula C29H27F2N7O and a molecular weight of 527.58 g/mol. Its IUPAC name is 7-[4-[5-(2,6-difluoro-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-(2,6-difluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 170648979
• Molecular Formula: C29H27F2N7O
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.22
• IUPAC Name: 7-[4-[5-(2,6-difluoro-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(-c6ccc(F)nc6F)cc45)nn3)cc21
• InChI: InChI=1S/C29H27F2N7O/c1-17-22-15-20(7-5-18(22)11-12-32-17)37-16-24(34-36-37)28-23-14-19(21-8-10-26(30)33-29(21)31)6-9-25(23)38(35-28)27-4-2-3-13-39-27/h5-10,14-17,27,32H,2-4,11-13H2,1H3
• InChIKey: RVGBHKUBRQTQCX-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 82.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	5.53
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-(2,6-difluoro-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-(2,6-difluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline (CID 170648979) is 7-[4-[5-(2,6-difluoro-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-(2,6-difluoro-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-(2,6-difluoro-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(-c6ccc(F)nc6F)cc45)nn3)cc21.

What is the InChIKey of 7-[4-[5-(2,6-difluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline?

The InChIKey is RVGBHKUBRQTQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N7O/c1-17-22-15-20(7-5-18(22)11-12-32-17)37-16-24(34-36-37)28-23-14-19(21-8-10-26(30)33-29(21)31)6-9-25(23)38(35-28)27-4-2-3-13-39-27/h5-10,14-17,27,32H,2-4,11-13H2,1H3.

What are the key properties of 7-[4-[5-(2,6-difluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline?

7-[4-[5-(2,6-difluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 527.58 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[5-(2,6-difluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 170648979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).