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

C25H25F3N6O2S — CID 59612571

IUPACN-[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(C(F)(F)F)cn4n3)c2)CC1
InChIInChI=1S/C25H25F3N6O2S/c1-32-10-12-33(13-11-32)20-5-3-4-19(15-20)29-24-30-23-22(14-18(25(26,27)28)16-34(23)31-24)17-6-8-21(9-7-17)37(2,35)36/h3-9,14-16H,10-13H2,1-2H3,(H,29,31)
InChIKeyVQEDQSYDHUDMQM-UHFFFAOYSA-N
MW530.58 g/mol
LogP4.31
Rot. Bonds5

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

N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 59612571) has the molecular formula C25H25F3N6O2S and a molecular weight of 530.58 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID59612571
Molecular FormulaC25H25F3N6O2S
Molecular Weight530.58 g/mol
Exact Mass530.17
IUPAC NameN-[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(C(F)(F)F)cn4n3)c2)CC1
InChIInChI=1S/C25H25F3N6O2S/c1-32-10-12-33(13-11-32)20-5-3-4-19(15-20)29-24-30-23-22(14-18(25(26,27)28)16-34(23)31-24)17-6-8-21(9-7-17)37(2,35)36/h3-9,14-16H,10-13H2,1-2H3,(H,29,31)
InChIKeyVQEDQSYDHUDMQM-UHFFFAOYSA-N
XLogP4.31
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 59612571) is N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(C(F)(F)F)cn4n3)c2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is VQEDQSYDHUDMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2S/c1-32-10-12-33(13-11-32)20-5-3-4-19(15-20)29-24-30-23-22(14-18(25(26,27)28)16-34(23)31-24)17-6-8-21(9-7-17)37(2,35)36/h3-9,14-16H,10-13H2,1-2H3,(H,29,31).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 530.58 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 59612571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).