5-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide

C21H20ClF2N5O2 — CID 169110463

IUPAC5-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4cc(Cl)c(=O)[nH]c4c3F)CC2)c(F)n1
InChIInChI=1S/C21H20ClF2N5O2/c1-25-21(31)15-4-5-16(19(24)26-15)29-8-6-28(7-9-29)11-13-3-2-12-10-14(22)20(30)27-18(12)17(13)23/h2-5,10H,6-9,11H2,1H3,(H,25,31)(H,27,30)
InChIKeyCHMNQTVGTPBCBT-UHFFFAOYSA-N
MW447.87 g/mol
LogP2.54
Rot. Bonds4

About 5-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide

5-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide (PubChem CID 169110463) has the molecular formula C21H20ClF2N5O2 and a molecular weight of 447.87 g/mol. Its IUPAC name is 5-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
PubChem CID169110463
Molecular FormulaC21H20ClF2N5O2
Molecular Weight447.87 g/mol
Exact Mass447.13
IUPAC Name5-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4cc(Cl)c(=O)[nH]c4c3F)CC2)c(F)n1
InChIInChI=1S/C21H20ClF2N5O2/c1-25-21(31)15-4-5-16(19(24)26-15)29-8-6-28(7-9-29)11-13-3-2-12-10-14(22)20(30)27-18(12)17(13)23/h2-5,10H,6-9,11H2,1H3,(H,25,31)(H,27,30)
InChIKeyCHMNQTVGTPBCBT-UHFFFAOYSA-N
XLogP2.54
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-5-[4-[(8-fluoro-3-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169110715
6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981497
6-fluoro-5-[4-[(6-fluoro-4-oxo-1,2,3,5-tetrahydrocyclopenta[c]quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 168982748
6-fluoro-5-[4-[(6-fluoro-4-oxo-3,5-dihydro-1H-furo[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 172560205
6-chloro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 162524536
6-fluoro-5-[4-[(7-fluoro-5-oxo-6H-imidazo[1,2-c]quinazolin-8-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169266040
N-cyclopropyl-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169110805
6-fluoro-N-methyl-5-[4-[(6-methyl-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 171572839
5-[4-[(6-fluoro-2-methyl-4-oxo-3,5-dihydro-1H-pyrrolo[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 172560072
6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169266052
6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 178131756
6-fluoro-5-[4-[(6-fluoro-3-methyl-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide
CID 172560130

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide (CID 169110463) is 5-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3ccc4cc(Cl)c(=O)[nH]c4c3F)CC2)c(F)n1.
What is the InChIKey of 5-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
The InChIKey is CHMNQTVGTPBCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O2/c1-25-21(31)15-4-5-16(19(24)26-15)29-8-6-28(7-9-29)11-13-3-2-12-10-14(22)20(30)27-18(12)17(13)23/h2-5,10H,6-9,11H2,1H3,(H,25,31)(H,27,30).
What are the key properties of 5-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide?
5-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide has a molecular weight of 447.87 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 169110463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).