N-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid

C20H18F3N7O3S — CID 134263144

IUPACN-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cscc1NC(=O)c1cnn2ccc(N3CC4CCC3CN4)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N7OS.C2HF3O2/c19-5-11-9-27-10-15(11)22-18(26)14-7-21-25-4-3-16(23-17(14)25)24-8-12-1-2-13(24)6-20-12;3-2(4,5)1(6)7/h3-4,7,9-10,12-13,20H,1-2,6,8H2,(H,22,26);(H,6,7)
InChIKeyQBPYRLZYRWWMBM-UHFFFAOYSA-N
MW493.47 g/mol
LogP2.49
Rot. Bonds3

About N-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid

N-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134263144) has the molecular formula C20H18F3N7O3S and a molecular weight of 493.47 g/mol. Its IUPAC name is N-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID134263144
Molecular FormulaC20H18F3N7O3S
Molecular Weight493.47 g/mol
Exact Mass493.11
IUPAC NameN-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cscc1NC(=O)c1cnn2ccc(N3CC4CCC3CN4)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N7OS.C2HF3O2/c19-5-11-9-27-10-15(11)22-18(26)14-7-21-25-4-3-16(23-17(14)25)24-8-12-1-2-13(24)6-20-12;3-2(4,5)1(6)7/h3-4,7,9-10,12-13,20H,1-2,6,8H2,(H,22,26);(H,6,7)
InChIKeyQBPYRLZYRWWMBM-UHFFFAOYSA-N
XLogP2.49
TPSA135.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516595
5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516677
N-(2-bromophenyl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516623
5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516666
5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516642
5-(2,6-diazabicyclo[3.2.1]octan-6-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516593
N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263702
N-(2-cyanophenyl)-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516555
2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-(difluoromethyl)phenyl]thieno[2,3-b]pyrazine-7-carboxamide
CID 134263347
2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-(difluoromethyl)phenyl]thieno[2,3-b]pyrazine-7-carboxamide
CID 140844654
5-[(1R,5R)-3,6-diazabicyclo[3.2.1]octan-3-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122542166
N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol
CID 145153286

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 134263144) is N-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cscc1NC(=O)c1cnn2ccc(N3CC4CCC3CN4)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QBPYRLZYRWWMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7OS.C2HF3O2/c19-5-11-9-27-10-15(11)22-18(26)14-7-21-25-4-3-16(23-17(14)25)24-8-12-1-2-13(24)6-20-12;3-2(4,5)1(6)7/h3-4,7,9-10,12-13,20H,1-2,6,8H2,(H,22,26);(H,6,7).
What are the key properties of N-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 493.47 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134263144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).