N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide

C26H20FN5O2 — CID 167403795

IUPACN-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide
SMILESCc1[nH]ncc1-c1ccc2c(=O)n(Cc3cccc(C(=O)Nc4ccnc(F)c4)c3)ccc2c1
InChIInChI=1S/C26H20FN5O2/c1-16-23(14-29-31-16)18-5-6-22-19(12-18)8-10-32(26(22)34)15-17-3-2-4-20(11-17)25(33)30-21-7-9-28-24(27)13-21/h2-14H,15H2,1H3,(H,29,31)(H,28,30,33)
InChIKeyLEGWZSXLSJOBFY-UHFFFAOYSA-N
MW453.48 g/mol
LogP4.53
Rot. Bonds5

About N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide

N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide (PubChem CID 167403795) has the molecular formula C26H20FN5O2 and a molecular weight of 453.48 g/mol. Its IUPAC name is N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide
PubChem CID167403795
Molecular FormulaC26H20FN5O2
Molecular Weight453.48 g/mol
Exact Mass453.16
IUPAC NameN-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide
SMILESCc1[nH]ncc1-c1ccc2c(=O)n(Cc3cccc(C(=O)Nc4ccnc(F)c4)c3)ccc2c1
InChIInChI=1S/C26H20FN5O2/c1-16-23(14-29-31-16)18-5-6-22-19(12-18)8-10-32(26(22)34)15-17-3-2-4-20(11-17)25(33)30-21-7-9-28-24(27)13-21/h2-14H,15H2,1H3,(H,29,31)(H,28,30,33)
InChIKeyLEGWZSXLSJOBFY-UHFFFAOYSA-N
XLogP4.53
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide with MolForge

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Related Compounds

3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 164572597
3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide
CID 167162428
2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one
CID 164572220
3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide
CID 164572244
3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxo-2,7-naphthyridin-2-yl]methyl]-N-methylbenzamide
CID 164572101
3-fluoro-5-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxo-2,7-naphthyridin-2-yl]methyl]-N-(oxan-4-yl)benzamide
CID 164572100
3-[[6-(2-methylpyrazol-3-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide
CID 164572141
3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide
CID 164572499
2-[(3-hydroxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-1-one
CID 164572327
N-cyclopropyl-4-methyl-3-[2-[(6-methyl-3-pyridinyl)methyl]-1-oxoisoquinolin-6-yl]benzamide
CID 67990496
3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
CID 93225210
3-[(4-methylpiperazin-1-yl)methyl]-N-(2-methyl-4-pyridinyl)benzamide
CID 71984262

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide?
The IUPAC name of N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide (CID 167403795) is N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide.
What is the SMILES notation for N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide?
The canonical SMILES for N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide is Cc1[nH]ncc1-c1ccc2c(=O)n(Cc3cccc(C(=O)Nc4ccnc(F)c4)c3)ccc2c1.
What is the InChIKey of N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide?
The InChIKey is LEGWZSXLSJOBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O2/c1-16-23(14-29-31-16)18-5-6-22-19(12-18)8-10-32(26(22)34)15-17-3-2-4-20(11-17)25(33)30-21-7-9-28-24(27)13-21/h2-14H,15H2,1H3,(H,29,31)(H,28,30,33).
What are the key properties of N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide?
N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide has a molecular weight of 453.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide is sourced from PubChem (CID 167403795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).