N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide

C21H17ClFN3O — CID 109172428

IUPACN-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccnc(N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H17ClFN3O/c22-18-12-17(5-6-19(18)23)25-21(27)15-7-9-24-20(11-15)26-10-8-14-3-1-2-4-16(14)13-26/h1-7,9,11-12H,8,10,13H2,(H,25,27)
InChIKeyTZVJHQFUMKLLRX-UHFFFAOYSA-N
MW381.84 g/mol
LogP4.69
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide

N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide (PubChem CID 109172428) has the molecular formula C21H17ClFN3O and a molecular weight of 381.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide
PubChem CID109172428
Molecular FormulaC21H17ClFN3O
Molecular Weight381.84 g/mol
Exact Mass381.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccnc(N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H17ClFN3O/c22-18-12-17(5-6-19(18)23)25-21(27)15-7-9-24-20(11-15)26-10-8-14-3-1-2-4-16(14)13-26/h1-7,9,11-12H,8,10,13H2,(H,25,27)
InChIKeyTZVJHQFUMKLLRX-UHFFFAOYSA-N
XLogP4.69
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
CID 109213897
N-(3-chloro-4-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 109236182
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 109172440
N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide
CID 53142305
N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350691
N-(3,4-difluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridazine-3-carboxamide
CID 109121816
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]acetamide;hydrochloride
CID 141068267
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylpyridine-4-carboxamide
CID 109174994
N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350716
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 109213889
N-(3-chloro-4-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)pyridine-4-carboxamide
CID 109084361
4-N-(3-chloro-4-fluorophenyl)-2-N-(2-fluorophenyl)pyridine-2,4-dicarboxamide
CID 109092643

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide (CID 109172428) is N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)c1ccnc(N2CCc3ccccc3C2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide?
The InChIKey is TZVJHQFUMKLLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O/c22-18-12-17(5-6-19(18)23)25-21(27)15-7-9-24-20(11-15)26-10-8-14-3-1-2-4-16(14)13-26/h1-7,9,11-12H,8,10,13H2,(H,25,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide has a molecular weight of 381.84 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 109172428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).