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

C37H32F6N6O4S — CID 24758058

IUPAC4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-quinolin-5-ylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(NC(c1cccc2ncccc12)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCCCC5)cc4)cnc23)cs1.O=C([O-])C(F)(F)F
InChIInChI=1S/C35H31F3N6O2S.C2HF3O2/c36-35(37,38)32(28-6-4-8-30-27(28)7-5-13-39-30)42-34(45)31-18-24(22-47-31)29-20-41-44-21-25(19-40-33(29)44)23-9-11-26(12-10-23)46-17-16-43-14-2-1-3-15-43;3-2(4,5)1(6)7/h4-13,18-22,32H,1-3,14-17H2,(H,42,45);(H,6,7)
InChIKeyCRMOPBNSRFTZRT-UHFFFAOYSA-N
MW770.76 g/mol
LogP5.45
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-quinolin-5-ylethyl)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-quinolin-5-ylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 24758058) has the molecular formula C37H32F6N6O4S and a molecular weight of 770.76 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-quinolin-5-ylethyl)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-quinolin-5-ylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate
PubChem CID24758058
Molecular FormulaC37H32F6N6O4S
Molecular Weight770.76 g/mol
Exact Mass770.21
IUPAC Name4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-quinolin-5-ylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(NC(c1cccc2ncccc12)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCCCC5)cc4)cnc23)cs1.O=C([O-])C(F)(F)F
InChIInChI=1S/C35H31F3N6O2S.C2HF3O2/c36-35(37,38)32(28-6-4-8-30-27(28)7-5-13-39-30)42-34(45)31-18-24(22-47-31)29-20-41-44-21-25(19-40-33(29)44)23-9-11-26(12-10-23)46-17-16-43-14-2-1-3-15-43;3-2(4,5)1(6)7/h4-13,18-22,32H,1-3,14-17H2,(H,42,45);(H,6,7)
InChIKeyCRMOPBNSRFTZRT-UHFFFAOYSA-N
XLogP5.45
TPSA125.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.76
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-quinolin-5-ylethyl)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
US10100058, Example 210
CID 134539747
4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]thiophene-2-carboxamide
CID 177375421
N-[1-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetate
CID 24758054
N-[1-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
CID 24758055
4-[6-[4-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 24758057
4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-quinolin-5-ylethyl)thiophene-2-carboxamide
CID 24758059
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
4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide
CID 24758061
4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-pyridin-4-ylethyl)thiophene-2-carboxamide
CID 24758184
N-[1-(1-benzothiophen-2-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
CID 24758186
4-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 24759639

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-quinolin-5-ylethyl)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-quinolin-5-ylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate (CID 24758058) is 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-quinolin-5-ylethyl)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-quinolin-5-ylethyl)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-quinolin-5-ylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate is O=C(NC(c1cccc2ncccc12)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCCCC5)cc4)cnc23)cs1.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-quinolin-5-ylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is CRMOPBNSRFTZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N6O2S.C2HF3O2/c36-35(37,38)32(28-6-4-8-30-27(28)7-5-13-39-30)42-34(45)31-18-24(22-47-31)29-20-41-44-21-25(19-40-33(29)44)23-9-11-26(12-10-23)46-17-16-43-14-2-1-3-15-43;3-2(4,5)1(6)7/h4-13,18-22,32H,1-3,14-17H2,(H,42,45);(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-quinolin-5-ylethyl)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-quinolin-5-ylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 770.76 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-quinolin-5-ylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 24758058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).