4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

C26H26F3N5O2S — CID 24759534

IUPAC4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESC1CCN(CC1)CCOC2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CSC(=C5)C(=O)NCC(F)(F)F)N=C3
InChIInChI=1S/C26H26F3N5O2S/c27-26(28,29)17-31-25(35)23-12-19(16-37-23)22-14-32-34-15-20(13-30-24(22)34)18-4-6-21(7-5-18)36-11-10-33-8-2-1-3-9-33/h4-7,12-16H,1-3,8-11,17H2,(H,31,35)
InChIKeyQNABDSWBQJKBHK-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.80
Rot. Bonds8

About 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (PubChem CID 24759534) has the molecular formula C26H26F3N5O2S and a molecular weight of 529.60 g/mol. Its IUPAC name is 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
PubChem CID24759534
Molecular FormulaC26H26F3N5O2S
Molecular Weight529.60 g/mol
Exact Mass529.18
IUPAC Name4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESC1CCN(CC1)CCOC2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CSC(=C5)C(=O)NCC(F)(F)F)N=C3
InChIInChI=1S/C26H26F3N5O2S/c27-26(28,29)17-31-25(35)23-12-19(16-37-23)22-14-32-34-15-20(13-30-24(22)34)18-4-6-21(7-5-18)36-11-10-33-8-2-1-3-9-33/h4-7,12-16H,1-3,8-11,17H2,(H,31,35)
InChIKeyQNABDSWBQJKBHK-UHFFFAOYSA-N
XLogP4.80
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity748

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2-{4-[3-(Thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}ethyl)piperidine
CID 5329450
4-(2-{4-[3-(Thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}ethyl)morpholine
CID 5329446
4-(2-{3-[3-(Thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}ethyl)morpholine
CID 5329448
Dimethyl(3-{4-[3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}propyl)amine
CID 5329449
Benzyl(2-methoxyethyl)(2-{4-[3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}ethyl)amine
CID 5329451
5-(6-(4-(2-morpholinoethoxy)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)pyridin-2(1H)-one
CID 50899556
4-[6-[4-(2-methoxyethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 70841494
N-(furan-2-ylmethyl)-3-methyl-1-pyridin-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 3435520
4-[6-(1-benzofuran-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 155544039
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
2-amino-N-propan-2-yl-6-[5-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]thiophen-3-yl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide
CID 169552406

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 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) is 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is C1CCN(CC1)CCOC2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CSC(=C5)C(=O)NCC(F)(F)F)N=C3.
What is the InChIKey of 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The InChIKey is QNABDSWBQJKBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2S/c27-26(28,29)17-31-25(35)23-12-19(16-37-23)22-14-32-34-15-20(13-30-24(22)34)18-4-6-21(7-5-18)36-11-10-33-8-2-1-3-9-33/h4-7,12-16H,1-3,8-11,17H2,(H,31,35).
What are the key properties of 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide has a molecular weight of 529.60 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 24759534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).