2-ethyl-6-methyl-N-[[4-[4-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

C28H32F3N9O3S — CID 171395454

IUPAC2-ethyl-6-methyl-N-[[4-[4-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
SMILESCCc1nc2ncc(C)cn2c1C(=O)NCc1ccc(N2CCC(c3nc4n(n3)CCN(S(=O)(=O)C(F)(F)F)C4)CC2)cc1
InChIInChI=1S/C28H32F3N9O3S/c1-3-22-24(39-16-18(2)14-33-27(39)34-22)26(41)32-15-19-4-6-21(7-5-19)37-10-8-20(9-11-37)25-35-23-17-38(12-13-40(23)36-25)44(42,43)28(29,30)31/h4-7,14,16,20H,3,8-13,15,17H2,1-2H3,(H,32,41)
InChIKeyZLQFEKFMWQQEOI-UHFFFAOYSA-N
MW631.69 g/mol
LogP3.17
Rot. Bonds7

About 2-ethyl-6-methyl-N-[[4-[4-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

2-ethyl-6-methyl-N-[[4-[4-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (PubChem CID 171395454) has the molecular formula C28H32F3N9O3S and a molecular weight of 631.69 g/mol. Its IUPAC name is 2-ethyl-6-methyl-N-[[4-[4-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-6-methyl-N-[[4-[4-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
PubChem CID171395454
Molecular FormulaC28H32F3N9O3S
Molecular Weight631.69 g/mol
Exact Mass631.23
IUPAC Name2-ethyl-6-methyl-N-[[4-[4-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
SMILESCCc1nc2ncc(C)cn2c1C(=O)NCc1ccc(N2CCC(c3nc4n(n3)CCN(S(=O)(=O)C(F)(F)F)C4)CC2)cc1
InChIInChI=1S/C28H32F3N9O3S/c1-3-22-24(39-16-18(2)14-33-27(39)34-22)26(41)32-15-19-4-6-21(7-5-19)37-10-8-20(9-11-37)25-35-23-17-38(12-13-40(23)36-25)44(42,43)28(29,30)31/h4-7,14,16,20H,3,8-13,15,17H2,1-2H3,(H,32,41)
InChIKeyZLQFEKFMWQQEOI-UHFFFAOYSA-N
XLogP3.17
TPSA130.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.69
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-ethyl-6-methyl-N-[[4-[4-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazole-3,4-dicarboxamide
CID 53469250
N-(2-Fluoro-5-(2-(4-methylpiperazin-1-yl)benzylcarbamoyl)phenyl)-7-(1-methyl-1H-pyrazol-5-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283192
N-(2-Fluoro-5-(2-(4-methylpiperazin-1-yl)benzylcarbamoyl)phenyl)-7-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283574
N-[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-fluorophenyl]-7-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71291191
N-(5-(2-(2,6-cis-dimethylpiperidin-1-yl)ethylcarbamoyl)-2-fluorophenyl)-7-(1-methyl-1H-pyrazol-5-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283030
N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 168079772
N-(6-(5-(4-(2-Aminoacetyl)piperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 76684364
2-Fluoro-N-(6-(2-(4-fluorophenyl)-7-(methylsulfonyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 90241303
N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
CID 90241340
US11597728, Example 347
CID 168058660
1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4,5-dicarboxamide
CID 165415461
1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazole-4,5-dicarboxamide
CID 165415462

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-methyl-N-[[4-[4-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-ethyl-6-methyl-N-[[4-[4-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (CID 171395454) is 2-ethyl-6-methyl-N-[[4-[4-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-ethyl-6-methyl-N-[[4-[4-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-ethyl-6-methyl-N-[[4-[4-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide is CCc1nc2ncc(C)cn2c1C(=O)NCc1ccc(N2CCC(c3nc4n(n3)CCN(S(=O)(=O)C(F)(F)F)C4)CC2)cc1.
What is the InChIKey of 2-ethyl-6-methyl-N-[[4-[4-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is ZLQFEKFMWQQEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N9O3S/c1-3-22-24(39-16-18(2)14-33-27(39)34-22)26(41)32-15-19-4-6-21(7-5-19)37-10-8-20(9-11-37)25-35-23-17-38(12-13-40(23)36-25)44(42,43)28(29,30)31/h4-7,14,16,20H,3,8-13,15,17H2,1-2H3,(H,32,41).
What are the key properties of 2-ethyl-6-methyl-N-[[4-[4-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?
2-ethyl-6-methyl-N-[[4-[4-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 631.69 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methyl-N-[[4-[4-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 171395454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).