N-[2-(2-fluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine

C27H20FN3O2S — CID 164625072

IUPACN-[2-(2-fluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccnc(-c5ccccc5F)c4)ccnc3c2)cc1
InChIInChI=1S/C27H20FN3O2S/c1-34(32,33)21-9-6-18(7-10-21)19-8-11-23-25(13-15-30-26(23)16-19)31-20-12-14-29-27(17-20)22-4-2-3-5-24(22)28/h2-17H,1H3,(H,29,30,31)
InChIKeyLXSCQGMBFODPHP-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.25
Rot. Bonds5

About N-[2-(2-fluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine

N-[2-(2-fluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine (PubChem CID 164625072) has the molecular formula C27H20FN3O2S and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
PubChem CID164625072
Molecular FormulaC27H20FN3O2S
Molecular Weight469.54 g/mol
Exact Mass469.13
IUPAC NameN-[2-(2-fluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccnc(-c5ccccc5F)c4)ccnc3c2)cc1
InChIInChI=1S/C27H20FN3O2S/c1-34(32,33)21-9-6-18(7-10-21)19-8-11-23-25(13-15-30-26(23)16-19)31-20-12-14-29-27(17-20)22-4-2-3-5-24(22)28/h2-17H,1H3,(H,29,30,31)
InChIKeyLXSCQGMBFODPHP-UHFFFAOYSA-N
XLogP6.25
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine?
The IUPAC name of N-[2-(2-fluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine (CID 164625072) is N-[2-(2-fluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine.
What is the SMILES notation for N-[2-(2-fluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine?
The canonical SMILES for N-[2-(2-fluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine is CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccnc(-c5ccccc5F)c4)ccnc3c2)cc1.
What is the InChIKey of N-[2-(2-fluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine?
The InChIKey is LXSCQGMBFODPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O2S/c1-34(32,33)21-9-6-18(7-10-21)19-8-11-23-25(13-15-30-26(23)16-19)31-20-12-14-29-27(17-20)22-4-2-3-5-24(22)28/h2-17H,1H3,(H,29,30,31).
What are the key properties of N-[2-(2-fluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine?
N-[2-(2-fluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine has a molecular weight of 469.54 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine is sourced from PubChem (CID 164625072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).