6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

C25H27F2N5O2 — CID 176964503

IUPAC6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(C3CCC(c4cc5cccc(F)c5c(=O)[nH]4)C3)CC2)c(F)n1
InChIInChI=1S/C25H27F2N5O2/c1-28-24(33)19-7-8-21(23(27)29-19)32-11-9-31(10-12-32)17-6-5-15(13-17)20-14-16-3-2-4-18(26)22(16)25(34)30-20/h2-4,7-8,14-15,17H,5-6,9-13H2,1H3,(H,28,33)(H,30,34)
InChIKeyIHLARYBVNWRWHN-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.02
Rot. Bonds4

About 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 176964503) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID176964503
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(C3CCC(c4cc5cccc(F)c5c(=O)[nH]4)C3)CC2)c(F)n1
InChIInChI=1S/C25H27F2N5O2/c1-28-24(33)19-7-8-21(23(27)29-19)32-11-9-31(10-12-32)17-6-5-15(13-17)20-14-16-3-2-4-18(26)22(16)25(34)30-20/h2-4,7-8,14-15,17H,5-6,9-13H2,1H3,(H,28,33)(H,30,34)
InChIKeyIHLARYBVNWRWHN-UHFFFAOYSA-N
XLogP3.02
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.02
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

5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 176964668
6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide
CID 176964568
5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide
CID 176964447
3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one
CID 176964610
N-ethyl-5-[4-[(1S,3R)-3-(5-ethyl-6-oxo-1H-pyridin-2-yl)cyclopentyl]piperazin-1-yl]-6-fluoropyridine-2-carboxamide
CID 176560384
8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one
CID 176964421
8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one
CID 176964616
6-chloro-5-[4-[(1S,3R)-3-(5-ethyl-6-oxo-1H-pyridin-2-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 176560429
5-[4-[3-(5-chloro-6-oxo-1H-pyridin-2-yl)cyclopentyl]piperazin-1-yl]-6-fluoropyridine-2-carboxamide
CID 176560622
5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 176964801
5-[4-[1-(5-ethyl-6-oxo-1H-pyridin-2-yl)piperidin-4-yl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 176560575
5-[4-[1-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-bicyclo[3.1.0]hexanyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 176560632

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 176964503) is 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(C3CCC(c4cc5cccc(F)c5c(=O)[nH]4)C3)CC2)c(F)n1.
What is the InChIKey of 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is IHLARYBVNWRWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-28-24(33)19-7-8-21(23(27)29-19)32-11-9-31(10-12-32)17-6-5-15(13-17)20-14-16-3-2-4-18(26)22(16)25(34)30-20/h2-4,7-8,14-15,17H,5-6,9-13H2,1H3,(H,28,33)(H,30,34).
What are the key properties of 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 176964503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).