N,N-bis[(2-chloro-6-fluoroquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine

C26H18Cl2F2N4 — CID 162651803

IUPACN,N-bis[(2-chloro-6-fluoroquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine
SMILESFc1ccc2nc(Cl)c(CN(Cc3ccccn3)Cc3cc4cc(F)ccc4nc3Cl)cc2c1
InChIInChI=1S/C26H18Cl2F2N4/c27-25-18(9-16-11-20(29)4-6-23(16)32-25)13-34(15-22-3-1-2-8-31-22)14-19-10-17-12-21(30)5-7-24(17)33-26(19)28/h1-12H,13-15H2
InChIKeyJHYFJLWBBNASPO-UHFFFAOYSA-N
MW495.36 g/mol
LogP6.97
Rot. Bonds6

About N,N-bis[(2-chloro-6-fluoroquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine

N,N-bis[(2-chloro-6-fluoroquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine (PubChem CID 162651803) has the molecular formula C26H18Cl2F2N4 and a molecular weight of 495.36 g/mol. Its IUPAC name is N,N-bis[(2-chloro-6-fluoroquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine.

Molecular Properties

Compound NameN,N-bis[(2-chloro-6-fluoroquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine
PubChem CID162651803
Molecular FormulaC26H18Cl2F2N4
Molecular Weight495.36 g/mol
Exact Mass494.09
IUPAC NameN,N-bis[(2-chloro-6-fluoroquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine
SMILESFc1ccc2nc(Cl)c(CN(Cc3ccccn3)Cc3cc4cc(F)ccc4nc3Cl)cc2c1
InChIInChI=1S/C26H18Cl2F2N4/c27-25-18(9-16-11-20(29)4-6-23(16)32-25)13-34(15-22-3-1-2-8-31-22)14-19-10-17-12-21(30)5-7-24(17)33-26(19)28/h1-12H,13-15H2
InChIKeyJHYFJLWBBNASPO-UHFFFAOYSA-N
XLogP6.97
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.36
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2-chloro-6-fluoroquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine?
The IUPAC name of N,N-bis[(2-chloro-6-fluoroquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine (CID 162651803) is N,N-bis[(2-chloro-6-fluoroquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine.
What is the SMILES notation for N,N-bis[(2-chloro-6-fluoroquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine?
The canonical SMILES for N,N-bis[(2-chloro-6-fluoroquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine is Fc1ccc2nc(Cl)c(CN(Cc3ccccn3)Cc3cc4cc(F)ccc4nc3Cl)cc2c1.
What is the InChIKey of N,N-bis[(2-chloro-6-fluoroquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine?
The InChIKey is JHYFJLWBBNASPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2F2N4/c27-25-18(9-16-11-20(29)4-6-23(16)32-25)13-34(15-22-3-1-2-8-31-22)14-19-10-17-12-21(30)5-7-24(17)33-26(19)28/h1-12H,13-15H2.
What are the key properties of N,N-bis[(2-chloro-6-fluoroquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine?
N,N-bis[(2-chloro-6-fluoroquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine has a molecular weight of 495.36 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2-chloro-6-fluoroquinolin-3-yl)methyl]-1-pyridin-2-ylmethanamine is sourced from PubChem (CID 162651803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).