2-(3-fluorophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]quinoxalin-5-amine

C27H21FN4 — CID 118634341

IUPAC2-(3-fluorophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]quinoxalin-5-amine
SMILESCc1cc(-c2ccc(CNc3cccc4nc(-c5cccc(F)c5)cnc34)cc2)ccn1
InChIInChI=1S/C27H21FN4/c1-18-14-21(12-13-29-18)20-10-8-19(9-11-20)16-30-24-6-3-7-25-27(24)31-17-26(32-25)22-4-2-5-23(28)15-22/h2-15,17,30H,16H2,1H3
InChIKeyVSTXVMDYNRJNAA-UHFFFAOYSA-N
MW420.49 g/mol
LogP6.42
Rot. Bonds5

About 2-(3-fluorophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]quinoxalin-5-amine

2-(3-fluorophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]quinoxalin-5-amine (PubChem CID 118634341) has the molecular formula C27H21FN4 and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]quinoxalin-5-amine.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]quinoxalin-5-amine
PubChem CID118634341
Molecular FormulaC27H21FN4
Molecular Weight420.49 g/mol
Exact Mass420.18
IUPAC Name2-(3-fluorophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]quinoxalin-5-amine
SMILESCc1cc(-c2ccc(CNc3cccc4nc(-c5cccc(F)c5)cnc34)cc2)ccn1
InChIInChI=1S/C27H21FN4/c1-18-14-21(12-13-29-18)20-10-8-19(9-11-20)16-30-24-6-3-7-25-27(24)31-17-26(32-25)22-4-2-5-23(28)15-22/h2-15,17,30H,16H2,1H3
InChIKeyVSTXVMDYNRJNAA-UHFFFAOYSA-N
XLogP6.42
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]quinoxalin-5-amine?
The IUPAC name of 2-(3-fluorophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]quinoxalin-5-amine (CID 118634341) is 2-(3-fluorophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]quinoxalin-5-amine.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]quinoxalin-5-amine?
The canonical SMILES for 2-(3-fluorophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]quinoxalin-5-amine is Cc1cc(-c2ccc(CNc3cccc4nc(-c5cccc(F)c5)cnc34)cc2)ccn1.
What is the InChIKey of 2-(3-fluorophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]quinoxalin-5-amine?
The InChIKey is VSTXVMDYNRJNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4/c1-18-14-21(12-13-29-18)20-10-8-19(9-11-20)16-30-24-6-3-7-25-27(24)31-17-26(32-25)22-4-2-5-23(28)15-22/h2-15,17,30H,16H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]quinoxalin-5-amine?
2-(3-fluorophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]quinoxalin-5-amine has a molecular weight of 420.49 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]quinoxalin-5-amine is sourced from PubChem (CID 118634341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).