5-(4-methylsulfonylphenyl)-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]pyridin-2-amine

C24H18F3N3O2S — CID 71594226

IUPAC5-(4-methylsulfonylphenyl)-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)c2)cc1
InChIInChI=1S/C24H18F3N3O2S/c1-33(31,32)20-8-5-15(6-9-20)18-12-21(23(28)30-14-18)17-7-10-22(29-13-17)16-3-2-4-19(11-16)24(25,26)27/h2-14H,1H3,(H2,28,30)
InChIKeyBMVQTAHJOXPJAJ-UHFFFAOYSA-N
MW469.49 g/mol
LogP5.48
Rot. Bonds4

About 5-(4-methylsulfonylphenyl)-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]pyridin-2-amine

5-(4-methylsulfonylphenyl)-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]pyridin-2-amine (PubChem CID 71594226) has the molecular formula C24H18F3N3O2S and a molecular weight of 469.49 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]pyridin-2-amine
PubChem CID71594226
Molecular FormulaC24H18F3N3O2S
Molecular Weight469.49 g/mol
Exact Mass469.11
IUPAC Name5-(4-methylsulfonylphenyl)-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)c2)cc1
InChIInChI=1S/C24H18F3N3O2S/c1-33(31,32)20-8-5-15(6-9-20)18-12-21(23(28)30-14-18)17-7-10-22(29-13-17)16-3-2-4-19(11-16)24(25,26)27/h2-14H,1H3,(H2,28,30)
InChIKeyBMVQTAHJOXPJAJ-UHFFFAOYSA-N
XLogP5.48
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]pyridin-2-amine?
The IUPAC name of 5-(4-methylsulfonylphenyl)-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]pyridin-2-amine (CID 71594226) is 5-(4-methylsulfonylphenyl)-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]pyridin-2-amine is CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)c2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]pyridin-2-amine?
The InChIKey is BMVQTAHJOXPJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2S/c1-33(31,32)20-8-5-15(6-9-20)18-12-21(23(28)30-14-18)17-7-10-22(29-13-17)16-3-2-4-19(11-16)24(25,26)27/h2-14H,1H3,(H2,28,30).
What are the key properties of 5-(4-methylsulfonylphenyl)-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]pyridin-2-amine?
5-(4-methylsulfonylphenyl)-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]pyridin-2-amine has a molecular weight of 469.49 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-3-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 71594226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).