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

C25H41F2N5O4 — CID 166162356

IUPACazane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride
SMILESCCC(C)C(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CCC(F)C3)c2c1.F.N.[H][H].[H][H]
InChIInChI=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
InChIKeyQJFDQMRHHOQZJC-UHFFFAOYSA-N
MW513.63 g/mol
LogP3.66
Rot. Bonds11

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 Nameazane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride
PubChem CID166162356
Molecular FormulaC25H41F2N5O4
Molecular Weight513.63 g/mol
Exact Mass513.31
IUPAC Nameazane;N-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-6-[4-(2-methylbutanoylamino)butoxy]quinoline-4-carboxamide;molecular hydrogen;hydrofluoride
SMILESCCC(C)C(=O)NCCCCOc1ccc2nccc(C(=O)NCC(=O)N3CCC(F)C3)c2c1.F.N.[H][H].[H][H]
InChIInChI=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
InChIKeyQJFDQMRHHOQZJC-UHFFFAOYSA-N
XLogP3.66
TPSA135.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).