6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile

C53H52ClF2N7O2 — CID 158852110

About 6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile

6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile (PubChem CID 158852110) has the molecular formula C53H52ClF2N7O2 and a molecular weight of 892.50 g/mol. Its IUPAC name is 6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile
• PubChem CID: 158852110
• Molecular Formula: C53H52ClF2N7O2
• Molecular Weight: 892.50 g/mol
• Exact Mass: 891.38
• IUPAC Name: 6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile
• SMILES: CC(C(=O)Cc1ccc(C#N)cn1)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1.CC(C(=O)Cl)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1.N#Cc1ccc(N)nc1
• InChI: InChI=1S/C27H26FN3O.C20H21ClFNO.C6H5N3/c1-16(27(32)13-23-4-2-17(14-29)15-31-23)18-8-19-10-21(11-20(19)9-18)24-6-7-30-26-5-3-22(28)12-25(24)26;1-11(20(21)24)12-6-13-8-15(9-14(13)7-12)17-4-5-23-19-3-2-16(22)10-18(17)19;7-3-5-1-2-6(8)9-4-5/h2-7,12,15-16,18-21H,8-11,13H2,1H3;2-5,10-15H,6-9H2,1H3;1-2,4H,(H2,8,9)/t16?,18?,19-,20+,21?;11?,12?,13-,14+,15?
• InChIKey: IZOYHCXYYHCPRP-IJKODFKYSA-N
• XLogP: 11.44
• TPSA: 159.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.50
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile?

The IUPAC name of 6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile (CID 158852110) is 6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile.

What is the SMILES notation for 6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile?

The canonical SMILES for 6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile is CC(C(=O)Cc1ccc(C#N)cn1)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1.CC(C(=O)Cl)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1.N#Cc1ccc(N)nc1.

What is the InChIKey of 6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile?

The InChIKey is IZOYHCXYYHCPRP-IJKODFKYSA-N. The full InChI is InChI=1S/C27H26FN3O.C20H21ClFNO.C6H5N3/c1-16(27(32)13-23-4-2-17(14-29)15-31-23)18-8-19-10-21(11-20(19)9-18)24-6-7-30-26-5-3-22(28)12-25(24)26;1-11(20(21)24)12-6-13-8-15(9-14(13)7-12)17-4-5-23-19-3-2-16(22)10-18(17)19;7-3-5-1-2-6(8)9-4-5/h2-7,12,15-16,18-21H,8-11,13H2,1H3;2-5,10-15H,6-9H2,1H3;1-2,4H,(H2,8,9)/t16?,18?,19-,20+,21?;11?,12?,13-,14+,15?;.

What are the key properties of 6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile?

6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile has a molecular weight of 892.50 g/mol, XLogP of 11.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile is sourced from PubChem (CID 158852110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).