nitroso 6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyridine-4-carboxylate

C29H27F2N7O4 — CID 175516250

About nitroso 6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyridine-4-carboxylate

nitroso 6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyridine-4-carboxylate (PubChem CID 175516250) has the molecular formula C29H27F2N7O4 and a molecular weight of 575.58 g/mol. Its IUPAC name is nitroso 6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: nitroso 6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyridine-4-carboxylate
• PubChem CID: 175516250
• Molecular Formula: C29H27F2N7O4
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.21
• IUPAC Name: nitroso 6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyridine-4-carboxylate
• SMILES: CC(C)(O)Cn1ncc2cc(-c3c(C(=O)ON=O)cc(N4CCC(N)CC4)nc3-c3ccc(C#N)c(F)c3)c(F)cc21
• InChI: InChI=1S/C29H27F2N7O4/c1-29(2,40)15-38-24-12-23(31)20(9-18(24)14-34-38)26-21(28(39)42-36-41)11-25(37-7-5-19(33)6-8-37)35-27(26)16-3-4-17(13-32)22(30)10-16/h3-4,9-12,14,19,40H,5-8,15,33H2,1-2H3
• InChIKey: ZJXVQTUINLLKHC-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 159.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of nitroso 6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyridine-4-carboxylate?

The IUPAC name of nitroso 6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyridine-4-carboxylate (CID 175516250) is nitroso 6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyridine-4-carboxylate.

What is the SMILES notation for nitroso 6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyridine-4-carboxylate?

The canonical SMILES for nitroso 6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyridine-4-carboxylate is CC(C)(O)Cn1ncc2cc(-c3c(C(=O)ON=O)cc(N4CCC(N)CC4)nc3-c3ccc(C#N)c(F)c3)c(F)cc21.

What is the InChIKey of nitroso 6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyridine-4-carboxylate?

The InChIKey is ZJXVQTUINLLKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N7O4/c1-29(2,40)15-38-24-12-23(31)20(9-18(24)14-34-38)26-21(28(39)42-36-41)11-25(37-7-5-19(33)6-8-37)35-27(26)16-3-4-17(13-32)22(30)10-16/h3-4,9-12,14,19,40H,5-8,15,33H2,1-2H3.

What are the key properties of nitroso 6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyridine-4-carboxylate?

nitroso 6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyridine-4-carboxylate has a molecular weight of 575.58 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for nitroso 6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyridine-4-carboxylate is sourced from PubChem (CID 175516250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).