N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C24H24F3N7O2S — CID 59612526

IUPACN-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCN1CCN(c2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(C(F)(F)F)cn4n3)cn2)CC1
InChIInChI=1S/C24H24F3N7O2S/c1-32-9-11-33(12-10-32)21-8-5-18(14-28-21)29-23-30-22-20(13-17(24(25,26)27)15-34(22)31-23)16-3-6-19(7-4-16)37(2,35)36/h3-8,13-15H,9-12H2,1-2H3,(H,29,31)
InChIKeyJDMBOHIMNYUIJK-UHFFFAOYSA-N
MW531.56 g/mol
LogP3.71
Rot. Bonds5

About N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 59612526) has the molecular formula C24H24F3N7O2S and a molecular weight of 531.56 g/mol. Its IUPAC name is N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID59612526
Molecular FormulaC24H24F3N7O2S
Molecular Weight531.56 g/mol
Exact Mass531.17
IUPAC NameN-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCN1CCN(c2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(C(F)(F)F)cn4n3)cn2)CC1
InChIInChI=1S/C24H24F3N7O2S/c1-32-9-11-33(12-10-32)21-8-5-18(14-28-21)29-23-30-22-20(13-17(24(25,26)27)15-34(22)31-23)16-3-6-19(7-4-16)37(2,35)36/h3-8,13-15H,9-12H2,1-2H3,(H,29,31)
InChIKeyJDMBOHIMNYUIJK-UHFFFAOYSA-N
XLogP3.71
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 59612526) is N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CN1CCN(c2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(C(F)(F)F)cn4n3)cn2)CC1.
What is the InChIKey of N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is JDMBOHIMNYUIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O2S/c1-32-9-11-33(12-10-32)21-8-5-18(14-28-21)29-23-30-22-20(13-17(24(25,26)27)15-34(22)31-23)16-3-6-19(7-4-16)37(2,35)36/h3-8,13-15H,9-12H2,1-2H3,(H,29,31).
What are the key properties of N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 531.56 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 59612526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).