N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine

C27H19F2N3O2S — CID 164619096

IUPACN-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccnc(-c5cc(F)ccc5F)c4)ccnc3c2)cc1
InChIInChI=1S/C27H19F2N3O2S/c1-35(33,34)21-6-2-17(3-7-21)18-4-8-22-25(11-13-31-26(22)14-18)32-20-10-12-30-27(16-20)23-15-19(28)5-9-24(23)29/h2-16H,1H3,(H,30,31,32)
InChIKeyOCCXAEOXDQXBHG-UHFFFAOYSA-N
MW487.53 g/mol
LogP6.39
Rot. Bonds5

About N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine

N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine (PubChem CID 164619096) has the molecular formula C27H19F2N3O2S and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine.

Molecular Properties

Compound NameN-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
PubChem CID164619096
Molecular FormulaC27H19F2N3O2S
Molecular Weight487.53 g/mol
Exact Mass487.12
IUPAC NameN-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccnc(-c5cc(F)ccc5F)c4)ccnc3c2)cc1
InChIInChI=1S/C27H19F2N3O2S/c1-35(33,34)21-6-2-17(3-7-21)18-4-8-22-25(11-13-31-26(22)14-18)32-20-10-12-30-27(16-20)23-15-19(28)5-9-24(23)29/h2-16H,1H3,(H,30,31,32)
InChIKeyOCCXAEOXDQXBHG-UHFFFAOYSA-N
XLogP6.39
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine?
The IUPAC name of N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine (CID 164619096) is N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine.
What is the SMILES notation for N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine?
The canonical SMILES for N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine is CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccnc(-c5cc(F)ccc5F)c4)ccnc3c2)cc1.
What is the InChIKey of N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine?
The InChIKey is OCCXAEOXDQXBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N3O2S/c1-35(33,34)21-6-2-17(3-7-21)18-4-8-22-25(11-13-31-26(22)14-18)32-20-10-12-30-27(16-20)23-15-19(28)5-9-24(23)29/h2-16H,1H3,(H,30,31,32).
What are the key properties of N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine?
N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine has a molecular weight of 487.53 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine is sourced from PubChem (CID 164619096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).