azane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride

C25H41F2N5O4 — CID 166162356

About azane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride

azane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride (PubChem CID 166162356) has the molecular formula C25H41F2N5O4 and a molecular weight of 513.63 g/mol. Its IUPAC name is azane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride.

Molecular Properties

• Compound Name: azane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride
• PubChem CID: 166162356
• Molecular Formula: C25H41F2N5O4
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.31
• IUPAC Name: azane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride
• SMILES: CCC(C)C(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CCC(F)C3)c2c1.F.N.[H][H].[H][H]
• InChI: InChI=1S/C25H33FN4O4.FH.H3N.2H2/c1-3-17(2)24(32)28-10-4-5-13-34-19-6-7-22-21(14-19)20(8-11-27-22)25(33)29-15-23(31)30-12-9-18(26)16-30;;;;/h6-8,11,14,17-18H,3-5,9-10,12-13,15-16H2,1-2H3,(H,28,32)(H,29,33);1H;1H3;2*1H
• InChIKey: QJFDQMRHHOQZJC-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 135.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride?

The IUPAC name of azane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride (CID 166162356) is azane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride.

What is the SMILES notation for azane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride?

The canonical SMILES for azane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride is CCC(C)C(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CCC(F)C3)c2c1.F.N.[H][H].[H][H].

What is the InChIKey of azane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride?

The InChIKey is QJFDQMRHHOQZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O4.FH.H3N.2H2/c1-3-17(2)24(32)28-10-4-5-13-34-19-6-7-22-21(14-19)20(8-11-27-22)25(33)29-15-23(31)30-12-9-18(26)16-30;;;;/h6-8,11,14,17-18H,3-5,9-10,12-13,15-16H2,1-2H3,(H,28,32)(H,29,33);1H;1H3;2*1H.

What are the key properties of azane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride?

azane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride has a molecular weight of 513.63 g/mol, XLogP of 3.66, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for azane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride is sourced from PubChem (CID 166162356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).