N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoropyridine-3-carboxamide

C21H13ClFN3O — CID 70933652

IUPACN-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoropyridine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1cccnc1F
InChIInChI=1S/C21H13ClFN3O/c22-18-8-7-14(26-21(27)16-6-3-10-25-20(16)23)12-17(18)19-15-5-2-1-4-13(15)9-11-24-19/h1-12H,(H,26,27)
InChIKeyPNOHAHGFWITRAW-UHFFFAOYSA-N
MW377.81 g/mol
LogP5.34
Rot. Bonds3

About N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoropyridine-3-carboxamide

N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoropyridine-3-carboxamide (PubChem CID 70933652) has the molecular formula C21H13ClFN3O and a molecular weight of 377.81 g/mol. Its IUPAC name is N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoropyridine-3-carboxamide
PubChem CID70933652
Molecular FormulaC21H13ClFN3O
Molecular Weight377.81 g/mol
Exact Mass377.07
IUPAC NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoropyridine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1cccnc1F
InChIInChI=1S/C21H13ClFN3O/c22-18-8-7-14(26-21(27)16-6-3-10-25-20(16)23)12-17(18)19-15-5-2-1-4-13(15)9-11-24-19/h1-12H,(H,26,27)
InChIKeyPNOHAHGFWITRAW-UHFFFAOYSA-N
XLogP5.34
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.81
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
CID 67120985
5-(4-Chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxamide
CID 57394445
2-chloro-N-[(2-methylquinolin-4-yl)methyl]pyridine-3-carboxamide
CID 1504631
2-chloro-4,5-difluoro-N-quinolin-8-ylbenzamide
CID 2175967
6-chloro-N-(cyclohexylmethyl)quinoline-5-carboxamide
CID 11231942
6-chloro-N-(quinolin-8-yl)nicotinamide
CID 18070506
N-(3-Chlorophenyl)-N-((8-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)methyl)-2-methylnicotinamide
CID 42618047
N-(4-chloro-3-(pyridin-2-yl)phenyl)-2-methyl-6-(trifluoromethyl)nicotinamide
CID 44626323
N-(4-chloro-3-(quinoxalin-2-yl)phenyl)-2-methyl-6-(trifluoromethyl)nicotinamide
CID 45485750
N-(4-chloro-3-(pyridin-2-yl)phenyl)-2,6-dimethylnicotinamide
CID 45485759
N-(4-chloro-3-(pyridin-2-yl)phenyl)benzamide
CID 45485785
2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)benzamide
CID 45485789

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoropyridine-3-carboxamide?
The IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoropyridine-3-carboxamide (CID 70933652) is N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoropyridine-3-carboxamide?
The canonical SMILES for N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoropyridine-3-carboxamide is O=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1cccnc1F.
What is the InChIKey of N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoropyridine-3-carboxamide?
The InChIKey is PNOHAHGFWITRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN3O/c22-18-8-7-14(26-21(27)16-6-3-10-25-20(16)23)12-17(18)19-15-5-2-1-4-13(15)9-11-24-19/h1-12H,(H,26,27).
What are the key properties of N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoropyridine-3-carboxamide?
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoropyridine-3-carboxamide has a molecular weight of 377.81 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoropyridine-3-carboxamide is sourced from PubChem (CID 70933652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).