6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

C22H23F2N5O2 — CID 163781151

IUPAC6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3F)CC(=O)C(C)=N4)CC2)c(F)n1
InChIInChI=1S/C22H23F2N5O2/c1-13-19(30)11-15-16(26-13)4-3-14(20(15)23)12-28-7-9-29(10-8-28)18-6-5-17(22(31)25-2)27-21(18)24/h3-6H,7-12H2,1-2H3,(H,25,31)
InChIKeyGXYJBIBDSSPTAC-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.26
Rot. Bonds4

About 6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 163781151) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID163781151
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3F)CC(=O)C(C)=N4)CC2)c(F)n1
InChIInChI=1S/C22H23F2N5O2/c1-13-19(30)11-15-16(26-13)4-3-14(20(15)23)12-28-7-9-29(10-8-28)18-6-5-17(22(31)25-2)27-21(18)24/h3-6H,7-12H2,1-2H3,(H,25,31)
InChIKeyGXYJBIBDSSPTAC-UHFFFAOYSA-N
XLogP2.26
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 163781151) is 6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3F)CC(=O)C(C)=N4)CC2)c(F)n1.
What is the InChIKey of 6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is GXYJBIBDSSPTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-13-19(30)11-15-16(26-13)4-3-14(20(15)23)12-28-7-9-29(10-8-28)18-6-5-17(22(31)25-2)27-21(18)24/h3-6H,7-12H2,1-2H3,(H,25,31).
What are the key properties of 6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 163781151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).