6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide

C25H27F2N5O5 — CID 176964568

About 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide

6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide (PubChem CID 176964568) has the molecular formula C25H27F2N5O5 and a molecular weight of 515.52 g/mol. Its IUPAC name is 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide
• PubChem CID: 176964568
• Molecular Formula: C25H27F2N5O5
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.20
• IUPAC Name: 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide
• SMILES: O=C(NC(O)(O)O)c1ccc(N2CCN(C3CCC(c4cc5cccc(F)c5c(=O)[nH]4)C3)CC2)c(F)n1
• InChI: InChI=1S/C25H27F2N5O5/c26-17-3-1-2-15-13-19(29-24(34)21(15)17)14-4-5-16(12-14)31-8-10-32(11-9-31)20-7-6-18(28-22(20)27)23(33)30-25(35,36)37/h1-3,6-7,13-14,16,35-37H,4-5,8-12H2,(H,29,34)(H,30,33)
• InChIKey: MVKSMAYTXUTQON-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 142.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide?

The IUPAC name of 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide (CID 176964568) is 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide.

What is the SMILES notation for 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide?

The canonical SMILES for 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide is O=C(NC(O)(O)O)c1ccc(N2CCN(C3CCC(c4cc5cccc(F)c5c(=O)[nH]4)C3)CC2)c(F)n1.

What is the InChIKey of 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide?

The InChIKey is MVKSMAYTXUTQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O5/c26-17-3-1-2-15-13-19(29-24(34)21(15)17)14-4-5-16(12-14)31-8-10-32(11-9-31)20-7-6-18(28-22(20)27)23(33)30-25(35,36)37/h1-3,6-7,13-14,16,35-37H,4-5,8-12H2,(H,29,34)(H,30,33).

What are the key properties of 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide?

6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide has a molecular weight of 515.52 g/mol, XLogP of 0.98, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide is sourced from PubChem (CID 176964568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).