[2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl] 2,2,2-trifluoroacetate

C24H22F3N7O2S — CID 167441422

IUPAC[2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCC(C)[C@H]1CN(c2ncc(-c3ccc(-c4nc5cccnc5s4)cc3OC(=O)C(F)(F)F)nn2)CCN1
InChIInChI=1S/C24H22F3N7O2S/c1-13(2)18-12-34(9-8-28-18)23-30-11-17(32-33-23)15-6-5-14(10-19(15)36-22(35)24(25,26)27)20-31-16-4-3-7-29-21(16)37-20/h3-7,10-11,13,18,28H,8-9,12H2,1-2H3/t18-/m1/s1
InChIKeyUFLKUWCUICAAIU-GOSISDBHSA-N
MW529.55 g/mol
LogP4.11
Rot. Bonds5

About [2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl] 2,2,2-trifluoroacetate

[2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 167441422) has the molecular formula C24H22F3N7O2S and a molecular weight of 529.55 g/mol. Its IUPAC name is [2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID167441422
Molecular FormulaC24H22F3N7O2S
Molecular Weight529.55 g/mol
Exact Mass529.15
IUPAC Name[2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCC(C)[C@H]1CN(c2ncc(-c3ccc(-c4nc5cccnc5s4)cc3OC(=O)C(F)(F)F)nn2)CCN1
InChIInChI=1S/C24H22F3N7O2S/c1-13(2)18-12-34(9-8-28-18)23-30-11-17(32-33-23)15-6-5-14(10-19(15)36-22(35)24(25,26)27)20-31-16-4-3-7-29-21(16)37-20/h3-7,10-11,13,18,28H,8-9,12H2,1-2H3/t18-/m1/s1
InChIKeyUFLKUWCUICAAIU-GOSISDBHSA-N
XLogP4.11
TPSA106.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl] 2,2,2-trifluoroacetate (CID 167441422) is [2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl] 2,2,2-trifluoroacetate is CC(C)[C@H]1CN(c2ncc(-c3ccc(-c4nc5cccnc5s4)cc3OC(=O)C(F)(F)F)nn2)CCN1.
What is the InChIKey of [2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is UFLKUWCUICAAIU-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22F3N7O2S/c1-13(2)18-12-34(9-8-28-18)23-30-11-17(32-33-23)15-6-5-14(10-19(15)36-22(35)24(25,26)27)20-31-16-4-3-7-29-21(16)37-20/h3-7,10-11,13,18,28H,8-9,12H2,1-2H3/t18-/m1/s1.
What are the key properties of [2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl] 2,2,2-trifluoroacetate?
[2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 529.55 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 167441422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).