2-(5-chloro-2-fluorophenyl)-N-(3-nitro-4-pyridinyl)quinolin-4-amine

C20H12ClFN4O2 — CID 67173069

IUPAC2-(5-chloro-2-fluorophenyl)-N-(3-nitro-4-pyridinyl)quinolin-4-amine
SMILESO=[N+]([O-])c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2ccccc12
InChIInChI=1S/C20H12ClFN4O2/c21-12-5-6-15(22)14(9-12)19-10-18(13-3-1-2-4-16(13)24-19)25-17-7-8-23-11-20(17)26(27)28/h1-11H,(H,23,24,25)
InChIKeyPLTHSLCJBCJLDL-UHFFFAOYSA-N
MW394.79 g/mol
LogP5.74
Rot. Bonds4

About 2-(5-chloro-2-fluorophenyl)-N-(3-nitro-4-pyridinyl)quinolin-4-amine

2-(5-chloro-2-fluorophenyl)-N-(3-nitro-4-pyridinyl)quinolin-4-amine (PubChem CID 67173069) has the molecular formula C20H12ClFN4O2 and a molecular weight of 394.79 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-N-(3-nitro-4-pyridinyl)quinolin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-N-(3-nitro-4-pyridinyl)quinolin-4-amine
PubChem CID67173069
Molecular FormulaC20H12ClFN4O2
Molecular Weight394.79 g/mol
Exact Mass394.06
IUPAC Name2-(5-chloro-2-fluorophenyl)-N-(3-nitro-4-pyridinyl)quinolin-4-amine
SMILESO=[N+]([O-])c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2ccccc12
InChIInChI=1S/C20H12ClFN4O2/c21-12-5-6-15(22)14(9-12)19-10-18(13-3-1-2-4-16(13)24-19)25-17-7-8-23-11-20(17)26(27)28/h1-11H,(H,23,24,25)
InChIKeyPLTHSLCJBCJLDL-UHFFFAOYSA-N
XLogP5.74
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.79
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-N-(3-nitro-4-pyridinyl)quinolin-4-amine?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-N-(3-nitro-4-pyridinyl)quinolin-4-amine (CID 67173069) is 2-(5-chloro-2-fluorophenyl)-N-(3-nitro-4-pyridinyl)quinolin-4-amine.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-N-(3-nitro-4-pyridinyl)quinolin-4-amine?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-N-(3-nitro-4-pyridinyl)quinolin-4-amine is O=[N+]([O-])c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2ccccc12.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-N-(3-nitro-4-pyridinyl)quinolin-4-amine?
The InChIKey is PLTHSLCJBCJLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN4O2/c21-12-5-6-15(22)14(9-12)19-10-18(13-3-1-2-4-16(13)24-19)25-17-7-8-23-11-20(17)26(27)28/h1-11H,(H,23,24,25).
What are the key properties of 2-(5-chloro-2-fluorophenyl)-N-(3-nitro-4-pyridinyl)quinolin-4-amine?
2-(5-chloro-2-fluorophenyl)-N-(3-nitro-4-pyridinyl)quinolin-4-amine has a molecular weight of 394.79 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-N-(3-nitro-4-pyridinyl)quinolin-4-amine is sourced from PubChem (CID 67173069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).