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

C18H17F5N8O — CID 122516666

IUPAC5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(C(F)F)nc1C(F)(F)F)c1cnn2ccc(N3CC4CCC3CN4)nc12
InChIInChI=1S/C18H17F5N8O/c19-17(20)31-8-12(14(28-31)18(21,22)23)26-16(32)11-6-25-30-4-3-13(27-15(11)30)29-7-9-1-2-10(29)5-24-9/h3-4,6,8-10,17,24H,1-2,5,7H2,(H,26,32)
InChIKeyYJUAGWFHRYNTIT-UHFFFAOYSA-N
MW456.38 g/mol
LogP2.53
Rot. Bonds4

About 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

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 (PubChem CID 122516666) has the molecular formula C18H17F5N8O and a molecular weight of 456.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122516666
Molecular FormulaC18H17F5N8O
Molecular Weight456.38 g/mol
Exact Mass456.14
IUPAC Name5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(C(F)F)nc1C(F)(F)F)c1cnn2ccc(N3CC4CCC3CN4)nc12
InChIInChI=1S/C18H17F5N8O/c19-17(20)31-8-12(14(28-31)18(21,22)23)26-16(32)11-6-25-30-4-3-13(27-15(11)30)29-7-9-1-2-10(29)5-24-9/h3-4,6,8-10,17,24H,1-2,5,7H2,(H,26,32)
InChIKeyYJUAGWFHRYNTIT-UHFFFAOYSA-N
XLogP2.53
TPSA92.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516595
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-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516677
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
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
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
5-[(1S)-2-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134275946
5-(3-cyclopropylpiperazin-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-fluoropropanoyl fluoride
CID 145153170
3,3-difluorobutan-2-one;5-piperazin-1-yl-N-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 145153138
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[2-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122542196
5-[(3S)-3-hydroxypiperidin-1-yl]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516597

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1cn(C(F)F)nc1C(F)(F)F)c1cnn2ccc(N3CC4CCC3CN4)nc12.
What is the InChIKey of 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?
The InChIKey is YJUAGWFHRYNTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N8O/c19-17(20)31-8-12(14(28-31)18(21,22)23)26-16(32)11-6-25-30-4-3-13(27-15(11)30)29-7-9-1-2-10(29)5-24-9/h3-4,6,8-10,17,24H,1-2,5,7H2,(H,26,32).
What are the key properties of 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?
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 has a molecular weight of 456.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122516666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).