(4-chlorophenyl)-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C35H29ClFN7O2 — CID 170648983

About (4-chlorophenyl)-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(4-chlorophenyl)-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 170648983) has the molecular formula C35H29ClFN7O2 and a molecular weight of 634.12 g/mol. Its IUPAC name is (4-chlorophenyl)-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: (4-chlorophenyl)-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 170648983
• Molecular Formula: C35H29ClFN7O2
• Molecular Weight: 634.12 g/mol
• Exact Mass: 633.21
• IUPAC Name: (4-chlorophenyl)-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: O=C(c1ccc(Cl)cc1)N1CCc2ccc(-n3cc(-c4nn(C5CCCCO5)c5ccc(-c6cccnc6F)cc45)nn3)cc2C1
• InChI: InChI=1S/C35H29ClFN7O2/c36-26-10-6-23(7-11-26)35(45)42-16-14-22-8-12-27(18-25(22)20-42)43-21-30(39-41-43)33-29-19-24(28-4-3-15-38-34(28)37)9-13-31(29)44(40-33)32-5-1-2-17-46-32/h3-4,6-13,15,18-19,21,32H,1-2,5,14,16-17,20H2
• InChIKey: MVBDFYMWNRSWDP-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 90.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.12
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
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 (4-chlorophenyl)-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of (4-chlorophenyl)-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 170648983) is (4-chlorophenyl)-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for (4-chlorophenyl)-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for (4-chlorophenyl)-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCc2ccc(-n3cc(-c4nn(C5CCCCO5)c5ccc(-c6cccnc6F)cc45)nn3)cc2C1.

What is the InChIKey of (4-chlorophenyl)-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is MVBDFYMWNRSWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClFN7O2/c36-26-10-6-23(7-11-26)35(45)42-16-14-22-8-12-27(18-25(22)20-42)43-21-30(39-41-43)33-29-19-24(28-4-3-15-38-34(28)37)9-13-31(29)44(40-33)32-5-1-2-17-46-32/h3-4,6-13,15,18-19,21,32H,1-2,5,14,16-17,20H2.

What are the key properties of (4-chlorophenyl)-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

(4-chlorophenyl)-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 634.12 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 170648983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).