5-(5,8-diazaspiro[2.6]nonan-8-yl)-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid

C22H21F9N8O3 — CID 134263168

IUPAC5-(5,8-diazaspiro[2.6]nonan-8-yl)-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cn(CC(F)(F)F)nc1C(F)(F)F)c1cnn2ccc(N3CCNCC4(CC4)C3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20F6N8O.C2HF3O2/c21-19(22,23)11-33-8-13(15(31-33)20(24,25)26)29-17(35)12-7-28-34-5-1-14(30-16(12)34)32-6-4-27-9-18(10-32)2-3-18;3-2(4,5)1(6)7/h1,5,7-8,27H,2-4,6,9-11H2,(H,29,35);(H,6,7)
InChIKeyNSUAXZVOAFLRAH-UHFFFAOYSA-N
MW616.45 g/mol
LogP3.58
Rot. Bonds4

About 5-(5,8-diazaspiro[2.6]nonan-8-yl)-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid

5-(5,8-diazaspiro[2.6]nonan-8-yl)-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134263168) has the molecular formula C22H21F9N8O3 and a molecular weight of 616.45 g/mol. Its IUPAC name is 5-(5,8-diazaspiro[2.6]nonan-8-yl)-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(5,8-diazaspiro[2.6]nonan-8-yl)-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID134263168
Molecular FormulaC22H21F9N8O3
Molecular Weight616.45 g/mol
Exact Mass616.16
IUPAC Name5-(5,8-diazaspiro[2.6]nonan-8-yl)-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cn(CC(F)(F)F)nc1C(F)(F)F)c1cnn2ccc(N3CCNCC4(CC4)C3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20F6N8O.C2HF3O2/c21-19(22,23)11-33-8-13(15(31-33)20(24,25)26)29-17(35)12-7-28-34-5-1-14(30-16(12)34)32-6-4-27-9-18(10-32)2-3-18;3-2(4,5)1(6)7/h1,5,7-8,27H,2-4,6,9-11H2,(H,29,35);(H,6,7)
InChIKeyNSUAXZVOAFLRAH-UHFFFAOYSA-N
XLogP3.58
TPSA129.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.45
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(5,8-diazaspiro[2.6]nonan-8-yl)-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(5,8-diazaspiro[2.6]nonan-8-yl)-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 134263168) is 5-(5,8-diazaspiro[2.6]nonan-8-yl)-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(5,8-diazaspiro[2.6]nonan-8-yl)-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(5,8-diazaspiro[2.6]nonan-8-yl)-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cn(CC(F)(F)F)nc1C(F)(F)F)c1cnn2ccc(N3CCNCC4(CC4)C3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(5,8-diazaspiro[2.6]nonan-8-yl)-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NSUAXZVOAFLRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N8O.C2HF3O2/c21-19(22,23)11-33-8-13(15(31-33)20(24,25)26)29-17(35)12-7-28-34-5-1-14(30-16(12)34)32-6-4-27-9-18(10-32)2-3-18;3-2(4,5)1(6)7/h1,5,7-8,27H,2-4,6,9-11H2,(H,29,35);(H,6,7).
What are the key properties of 5-(5,8-diazaspiro[2.6]nonan-8-yl)-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-(5,8-diazaspiro[2.6]nonan-8-yl)-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 616.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,8-diazaspiro[2.6]nonan-8-yl)-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134263168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).