9-[1-[[6-chloro-2-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-2-hydroxyethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one

C26H24ClFN6O2 — CID 169253770

About 9-[1-[[6-chloro-2-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-2-hydroxyethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one

9-[1-[[6-chloro-2-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-2-hydroxyethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 169253770) has the molecular formula C26H24ClFN6O2 and a molecular weight of 506.97 g/mol. Its IUPAC name is 9-[1-[[6-chloro-2-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-2-hydroxyethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one.

Molecular Properties

• Compound Name: 9-[1-[[6-chloro-2-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-2-hydroxyethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
• PubChem CID: 169253770
• Molecular Formula: C26H24ClFN6O2
• Molecular Weight: 506.97 g/mol
• Exact Mass: 506.16
• IUPAC Name: 9-[1-[[6-chloro-2-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-2-hydroxyethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
• SMILES: CCn1ncc2c3c(C(CO)Nc4ccc(Cl)nc4-c4ccncc4F)cc(C)cc3c(=O)n(C)c21
• InChI: InChI=1S/C26H24ClFN6O2/c1-4-34-25-18(11-30-34)23-16(9-14(2)10-17(23)26(36)33(25)3)21(13-35)31-20-5-6-22(27)32-24(20)15-7-8-29-12-19(15)28/h5-12,21,31,35H,4,13H2,1-3H3
• InChIKey: IKZPTLHXWKRYPI-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 97.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.97
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
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 9-[1-[[6-chloro-2-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-2-hydroxyethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?

The IUPAC name of 9-[1-[[6-chloro-2-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-2-hydroxyethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (CID 169253770) is 9-[1-[[6-chloro-2-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-2-hydroxyethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one.

What is the SMILES notation for 9-[1-[[6-chloro-2-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-2-hydroxyethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?

The canonical SMILES for 9-[1-[[6-chloro-2-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-2-hydroxyethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is CCn1ncc2c3c(C(CO)Nc4ccc(Cl)nc4-c4ccncc4F)cc(C)cc3c(=O)n(C)c21.

What is the InChIKey of 9-[1-[[6-chloro-2-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-2-hydroxyethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?

The InChIKey is IKZPTLHXWKRYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O2/c1-4-34-25-18(11-30-34)23-16(9-14(2)10-17(23)26(36)33(25)3)21(13-35)31-20-5-6-22(27)32-24(20)15-7-8-29-12-19(15)28/h5-12,21,31,35H,4,13H2,1-3H3.

What are the key properties of 9-[1-[[6-chloro-2-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-2-hydroxyethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?

9-[1-[[6-chloro-2-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-2-hydroxyethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 506.97 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-[[6-chloro-2-(3-fluoro-4-pyridinyl)-3-pyridinyl]amino]-2-hydroxyethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 169253770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).