4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide

C22H21F3N8OS — CID 24888612

IUPAC4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide
SMILESNC(=O)c1cc(-c2cnc(Nc3ccc(N4CCN(CC(F)(F)F)CC4)cc3)c3ncnn23)cs1
InChIInChI=1S/C22H21F3N8OS/c23-22(24,25)12-31-5-7-32(8-6-31)16-3-1-15(2-4-16)30-20-21-28-13-29-33(21)17(10-27-20)14-9-18(19(26)34)35-11-14/h1-4,9-11,13H,5-8,12H2,(H2,26,34)(H,27,30)
InChIKeySFFPRZBXKZPBER-UHFFFAOYSA-N
MW502.53 g/mol
LogP3.38
Rot. Bonds6

About 4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide

4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide (PubChem CID 24888612) has the molecular formula C22H21F3N8OS and a molecular weight of 502.53 g/mol. Its IUPAC name is 4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide
PubChem CID24888612
Molecular FormulaC22H21F3N8OS
Molecular Weight502.53 g/mol
Exact Mass502.15
IUPAC Name4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide
SMILESNC(=O)c1cc(-c2cnc(Nc3ccc(N4CCN(CC(F)(F)F)CC4)cc3)c3ncnn23)cs1
InChIInChI=1S/C22H21F3N8OS/c23-22(24,25)12-31-5-7-32(8-6-31)16-3-1-15(2-4-16)30-20-21-28-13-29-33(21)17(10-27-20)14-9-18(19(26)34)35-11-14/h1-4,9-11,13H,5-8,12H2,(H2,26,34)(H,27,30)
InChIKeySFFPRZBXKZPBER-UHFFFAOYSA-N
XLogP3.38
TPSA104.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]thiophene-3-carboxamide
CID 89913832
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 105
CID 134540034
US10100058, Example 228
CID 134540119
N-[2-(dimethylamino)ethyl]-3-(6-thiophen-2-ylimidazo[1,2-b]pyridazin-3-yl)benzamide
CID 137227337
US10100058, Example 275
CID 134539929
N-(2-phenyl-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidin-7-yl)pyridine-3-carboxamide
CID 127036564
5-(5-ethyl-2-thienyl)-N-[1-(4-methylbenzyl)-1H-pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1000253
N-(pyridin-3-yl)-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 17020757
N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxamide
CID 695176
(4-Benzyl-piperazin-1-yl)-(5-thiophen-2-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-methanone
CID 1040117

Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide?
The IUPAC name of 4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide (CID 24888612) is 4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide is NC(=O)c1cc(-c2cnc(Nc3ccc(N4CCN(CC(F)(F)F)CC4)cc3)c3ncnn23)cs1.
What is the InChIKey of 4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide?
The InChIKey is SFFPRZBXKZPBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8OS/c23-22(24,25)12-31-5-7-32(8-6-31)16-3-1-15(2-4-16)30-20-21-28-13-29-33(21)17(10-27-20)14-9-18(19(26)34)35-11-14/h1-4,9-11,13H,5-8,12H2,(H2,26,34)(H,27,30).
What are the key properties of 4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide?
4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide has a molecular weight of 502.53 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 24888612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).