4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-quinolin-8-ylethyl)thiophene-2-carboxamide

C35H32F3N6O2S+ — CID 59495031

IUPAC4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-quinolin-8-ylethyl)thiophene-2-carboxamide
SMILESO=C(NC(c1cccc2cccnc12)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCCCC5)cc4)cnc23)cs1
InChIInChI=1S/C35H31F3N6O2S/c36-35(37,38)32(28-8-4-6-24-7-5-13-39-31(24)28)42-34(45)30-18-25(22-47-30)29-20-41-44-21-26(19-40-33(29)44)23-9-11-27(12-10-23)46-17-16-43-14-2-1-3-15-43/h4-13,18-22,32H,1-3,14-17H2,(H,42,45)/p+1
InChIKeyHOXQNGKLZWOHDH-UHFFFAOYSA-O
MW657.74 g/mol
LogP6.15
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-8-ylethyl)thiophene-2-carboxamide

4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-quinolin-8-ylethyl)thiophene-2-carboxamide (PubChem CID 59495031) has the molecular formula C35H32F3N6O2S+ and a molecular weight of 657.74 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-8-ylethyl)thiophene-2-carboxamide.

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-8-ylethyl)thiophene-2-carboxamide
PubChem CID59495031
Molecular FormulaC35H32F3N6O2S+
Molecular Weight657.74 g/mol
Exact Mass657.23
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-8-ylethyl)thiophene-2-carboxamide
SMILESO=C(NC(c1cccc2cccnc12)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCCCC5)cc4)cnc23)cs1
InChIInChI=1S/C35H31F3N6O2S/c36-35(37,38)32(28-8-4-6-24-7-5-13-39-31(24)28)42-34(45)30-18-25(22-47-30)29-20-41-44-21-26(19-40-33(29)44)23-9-11-27(12-10-23)46-17-16-43-14-2-1-3-15-43/h4-13,18-22,32H,1-3,14-17H2,(H,42,45)/p+1
InChIKeyHOXQNGKLZWOHDH-UHFFFAOYSA-O
XLogP6.15
TPSA85.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.74
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-8-ylethyl)thiophene-2-carboxamide 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
US8735386, III-105
CID 68059766
5-(3-((7-methoxyquinolin-4-yloxy)methyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-methylthiophene-2-carboxamide
CID 57691012
US8735386, III-108
CID 68059771
US10100058, Example 210
CID 134539747
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)thiophene-2-carboxamide
CID 169552602
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
4-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 168198632
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 169552494

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-8-ylethyl)thiophene-2-carboxamide?
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-8-ylethyl)thiophene-2-carboxamide (CID 59495031) 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-8-ylethyl)thiophene-2-carboxamide.
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-8-ylethyl)thiophene-2-carboxamide?
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-8-ylethyl)thiophene-2-carboxamide is O=C(NC(c1cccc2cccnc12)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCCCC5)cc4)cnc23)cs1.
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-8-ylethyl)thiophene-2-carboxamide?
The InChIKey is HOXQNGKLZWOHDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H31F3N6O2S/c36-35(37,38)32(28-8-4-6-24-7-5-13-39-31(24)28)42-34(45)30-18-25(22-47-30)29-20-41-44-21-26(19-40-33(29)44)23-9-11-27(12-10-23)46-17-16-43-14-2-1-3-15-43/h4-13,18-22,32H,1-3,14-17H2,(H,42,45)/p+1.
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-8-ylethyl)thiophene-2-carboxamide?
4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-quinolin-8-ylethyl)thiophene-2-carboxamide has a molecular weight of 657.74 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-8-ylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 59495031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).