5-[6-chloro-3-[2-[4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methyl-5-oxopyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-N-methylpyridine-2-carboxamide

C29H28ClF2N7O3 — CID 170306953

About 5-[6-chloro-3-[2-[4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methyl-5-oxopyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-N-methylpyridine-2-carboxamide

5-[6-chloro-3-[2-[4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methyl-5-oxopyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-N-methylpyridine-2-carboxamide (PubChem CID 170306953) has the molecular formula C29H28ClF2N7O3 and a molecular weight of 596.04 g/mol. Its IUPAC name is 5-[6-chloro-3-[2-[4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methyl-5-oxopyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-chloro-3-[2-[4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methyl-5-oxopyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-N-methylpyridine-2-carboxamide
• PubChem CID: 170306953
• Molecular Formula: C29H28ClF2N7O3
• Molecular Weight: 596.04 g/mol
• Exact Mass: 595.19
• IUPAC Name: 5-[6-chloro-3-[2-[4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methyl-5-oxopyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(-c2nc(Cl)ccc2NCCc2cc(C)cc3c(=O)n(CC(F)F)c4c(cnn4CCO)c23)cn1
• InChI: InChI=1S/C29H28ClF2N7O3/c1-16-11-17(25-19(12-16)29(42)38(15-24(31)32)28-20(25)14-36-39(28)9-10-40)7-8-34-21-5-6-23(30)37-26(21)18-3-4-22(35-13-18)27(41)33-2/h3-6,11-14,24,34,40H,7-10,15H2,1-2H3,(H,33,41)
• InChIKey: FZBYHMGIKRQEAU-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 126.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.04
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
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 5-[6-chloro-3-[2-[4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methyl-5-oxopyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[6-chloro-3-[2-[4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methyl-5-oxopyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-N-methylpyridine-2-carboxamide (CID 170306953) is 5-[6-chloro-3-[2-[4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methyl-5-oxopyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[6-chloro-3-[2-[4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methyl-5-oxopyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[6-chloro-3-[2-[4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methyl-5-oxopyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(-c2nc(Cl)ccc2NCCc2cc(C)cc3c(=O)n(CC(F)F)c4c(cnn4CCO)c23)cn1.

What is the InChIKey of 5-[6-chloro-3-[2-[4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methyl-5-oxopyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-N-methylpyridine-2-carboxamide?

The InChIKey is FZBYHMGIKRQEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N7O3/c1-16-11-17(25-19(12-16)29(42)38(15-24(31)32)28-20(25)14-36-39(28)9-10-40)7-8-34-21-5-6-23(30)37-26(21)18-3-4-22(35-13-18)27(41)33-2/h3-6,11-14,24,34,40H,7-10,15H2,1-2H3,(H,33,41).

What are the key properties of 5-[6-chloro-3-[2-[4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methyl-5-oxopyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-N-methylpyridine-2-carboxamide?

5-[6-chloro-3-[2-[4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methyl-5-oxopyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-N-methylpyridine-2-carboxamide has a molecular weight of 596.04 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-chloro-3-[2-[4-(2,2-difluoroethyl)-3-(2-hydroxyethyl)-7-methyl-5-oxopyrazolo[5,4-c]isoquinolin-9-yl]ethylamino]-2-pyridinyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 170306953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).