6-(2-aminoethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid

C18H18F6N6O3S — CID 166261282

IUPAC6-(2-aminoethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(NC(=O)c1cnn2cc(CCN)cnc12)c1nc(C(F)(F)F)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17F3N6OS.C2HF3O2/c1-15(2,14-23-11(8-27-14)16(17,18)19)24-13(26)10-6-22-25-7-9(3-4-20)5-21-12(10)25;3-2(4,5)1(6)7/h5-8H,3-4,20H2,1-2H3,(H,24,26);(H,6,7)
InChIKeyHBUCLULVYWXNSS-UHFFFAOYSA-N
MW512.44 g/mol
LogP3.00
Rot. Bonds5

About 6-(2-aminoethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid

6-(2-aminoethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166261282) has the molecular formula C18H18F6N6O3S and a molecular weight of 512.44 g/mol. Its IUPAC name is 6-(2-aminoethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2-aminoethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166261282
Molecular FormulaC18H18F6N6O3S
Molecular Weight512.44 g/mol
Exact Mass512.11
IUPAC Name6-(2-aminoethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(NC(=O)c1cnn2cc(CCN)cnc12)c1nc(C(F)(F)F)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17F3N6OS.C2HF3O2/c1-15(2,14-23-11(8-27-14)16(17,18)19)24-13(26)10-6-22-25-7-9(3-4-20)5-21-12(10)25;3-2(4,5)1(6)7/h5-8H,3-4,20H2,1-2H3,(H,24,26);(H,6,7)
InChIKeyHBUCLULVYWXNSS-UHFFFAOYSA-N
XLogP3.00
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(2-aminoethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 166261282) is 6-(2-aminoethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(2-aminoethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(2-aminoethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(NC(=O)c1cnn2cc(CCN)cnc12)c1nc(C(F)(F)F)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2-aminoethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HBUCLULVYWXNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6OS.C2HF3O2/c1-15(2,14-23-11(8-27-14)16(17,18)19)24-13(26)10-6-22-25-7-9(3-4-20)5-21-12(10)25;3-2(4,5)1(6)7/h5-8H,3-4,20H2,1-2H3,(H,24,26);(H,6,7).
What are the key properties of 6-(2-aminoethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
6-(2-aminoethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 512.44 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166261282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).