4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate

C32H31F6N7O4S — CID 24758060

IUPAC4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate
SMILESCn1ccnc1C(NC(=O)c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCCCC5)cc4)cnc23)cs1)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H30F3N7O2S.C2HF3O2/c1-38-12-9-34-28(38)26(30(31,32)33)37-29(41)25-15-21(19-43-25)24-17-36-40-18-22(16-35-27(24)40)20-5-7-23(8-6-20)42-14-13-39-10-3-2-4-11-39;3-2(4,5)1(6)7/h5-9,12,15-19,26H,2-4,10-11,13-14H2,1H3,(H,37,41);(H,6,7)
InChIKeyZCKBQRMAEBGNBG-UHFFFAOYSA-N
MW723.70 g/mol
LogP3.64
Rot. Bonds9

About 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate

4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 24758060) has the molecular formula C32H31F6N7O4S and a molecular weight of 723.70 g/mol. Its IUPAC name is 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate
PubChem CID24758060
Molecular FormulaC32H31F6N7O4S
Molecular Weight723.70 g/mol
Exact Mass723.21
IUPAC Name4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate
SMILESCn1ccnc1C(NC(=O)c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCCCC5)cc4)cnc23)cs1)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H30F3N7O2S.C2HF3O2/c1-38-12-9-34-28(38)26(30(31,32)33)37-29(41)25-15-21(19-43-25)24-17-36-40-18-22(16-35-27(24)40)20-5-7-23(8-6-20)42-14-13-39-10-3-2-4-11-39;3-2(4,5)1(6)7/h5-9,12,15-19,26H,2-4,10-11,13-14H2,1H3,(H,37,41);(H,6,7)
InChIKeyZCKBQRMAEBGNBG-UHFFFAOYSA-N
XLogP3.64
TPSA130.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.70
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate with MolForge

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Related Compounds

4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 24759534
4-[6-[4-(2-methoxyethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 70841494
4-[6-(2,3-dihydro-1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 155554602
US10100058, Example 210
CID 134539747
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 169552491
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)thiophene-2-carboxamide
CID 169552593
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]thiophene-2-carboxamide
CID 169552641
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[1-[4-(2,2-difluoroethoxy)phenyl]ethyl]thiophene-2-carboxamide
CID 169552642
US10100058, Example 352
CID 134539721
US10100058, Example 347
CID 134539943
US10100058, Example 350
CID 134540107
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]thiophene-2-carboxamide
CID 169552646

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate (CID 24758060) is 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate is Cn1ccnc1C(NC(=O)c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCCCC5)cc4)cnc23)cs1)C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is ZCKBQRMAEBGNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O2S.C2HF3O2/c1-38-12-9-34-28(38)26(30(31,32)33)37-29(41)25-15-21(19-43-25)24-17-36-40-18-22(16-35-27(24)40)20-5-7-23(8-6-20)42-14-13-39-10-3-2-4-11-39;3-2(4,5)1(6)7/h5-9,12,15-19,26H,2-4,10-11,13-14H2,1H3,(H,37,41);(H,6,7).
What are the key properties of 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate?
4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 723.70 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 24758060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).