N-[5-(3-chloro-4-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-N-methyl-1,2,3,4-tetrahydroisoquinolin-1-amine

C26H22ClFN4 — CID 21266469

IUPACN-[5-(3-chloro-4-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-N-methyl-1,2,3,4-tetrahydroisoquinolin-1-amine
SMILESCN(c1ccc(-c2ccc(F)c(Cl)c2)c(-c2ccncc2)n1)C1NCCc2ccccc21
InChIInChI=1S/C26H22ClFN4/c1-32(26-21-5-3-2-4-17(21)12-15-30-26)24-9-7-20(19-6-8-23(28)22(27)16-19)25(31-24)18-10-13-29-14-11-18/h2-11,13-14,16,26,30H,12,15H2,1H3
InChIKeyGFAXKLKFHCNTTL-UHFFFAOYSA-N
MW444.94 g/mol
LogP5.88
Rot. Bonds4

About N-[5-(3-chloro-4-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-N-methyl-1,2,3,4-tetrahydroisoquinolin-1-amine

N-[5-(3-chloro-4-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-N-methyl-1,2,3,4-tetrahydroisoquinolin-1-amine (PubChem CID 21266469) has the molecular formula C26H22ClFN4 and a molecular weight of 444.94 g/mol. Its IUPAC name is N-[5-(3-chloro-4-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-N-methyl-1,2,3,4-tetrahydroisoquinolin-1-amine.

Molecular Properties

Compound NameN-[5-(3-chloro-4-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-N-methyl-1,2,3,4-tetrahydroisoquinolin-1-amine
PubChem CID21266469
Molecular FormulaC26H22ClFN4
Molecular Weight444.94 g/mol
Exact Mass444.15
IUPAC NameN-[5-(3-chloro-4-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-N-methyl-1,2,3,4-tetrahydroisoquinolin-1-amine
SMILESCN(c1ccc(-c2ccc(F)c(Cl)c2)c(-c2ccncc2)n1)C1NCCc2ccccc21
InChIInChI=1S/C26H22ClFN4/c1-32(26-21-5-3-2-4-17(21)12-15-30-26)24-9-7-20(19-6-8-23(28)22(27)16-19)25(31-24)18-10-13-29-14-11-18/h2-11,13-14,16,26,30H,12,15H2,1H3
InChIKeyGFAXKLKFHCNTTL-UHFFFAOYSA-N
XLogP5.88
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.94
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chloro-4-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-N-methyl-1,2,3,4-tetrahydroisoquinolin-1-amine?
The IUPAC name of N-[5-(3-chloro-4-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-N-methyl-1,2,3,4-tetrahydroisoquinolin-1-amine (CID 21266469) is N-[5-(3-chloro-4-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-N-methyl-1,2,3,4-tetrahydroisoquinolin-1-amine.
What is the SMILES notation for N-[5-(3-chloro-4-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-N-methyl-1,2,3,4-tetrahydroisoquinolin-1-amine?
The canonical SMILES for N-[5-(3-chloro-4-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-N-methyl-1,2,3,4-tetrahydroisoquinolin-1-amine is CN(c1ccc(-c2ccc(F)c(Cl)c2)c(-c2ccncc2)n1)C1NCCc2ccccc21.
What is the InChIKey of N-[5-(3-chloro-4-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-N-methyl-1,2,3,4-tetrahydroisoquinolin-1-amine?
The InChIKey is GFAXKLKFHCNTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4/c1-32(26-21-5-3-2-4-17(21)12-15-30-26)24-9-7-20(19-6-8-23(28)22(27)16-19)25(31-24)18-10-13-29-14-11-18/h2-11,13-14,16,26,30H,12,15H2,1H3.
What are the key properties of N-[5-(3-chloro-4-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-N-methyl-1,2,3,4-tetrahydroisoquinolin-1-amine?
N-[5-(3-chloro-4-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-N-methyl-1,2,3,4-tetrahydroisoquinolin-1-amine has a molecular weight of 444.94 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chloro-4-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-N-methyl-1,2,3,4-tetrahydroisoquinolin-1-amine is sourced from PubChem (CID 21266469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).