N-(1-adamantylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C23H23F3N4OS — CID 17020736

IUPACN-(1-adamantylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C23H23F3N4OS/c24-23(25,26)19-7-16(18-2-1-3-32-18)28-20-8-17(29-30(19)20)21(31)27-12-22-9-13-4-14(10-22)6-15(5-13)11-22/h1-3,7-8,13-15H,4-6,9-12H2,(H,27,31)
InChIKeyXLRDZBWSBQQUHQ-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.42
Rot. Bonds4

About N-(1-adamantylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(1-adamantylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 17020736) has the molecular formula C23H23F3N4OS and a molecular weight of 460.53 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID17020736
Molecular FormulaC23H23F3N4OS
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC NameN-(1-adamantylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C23H23F3N4OS/c24-23(25,26)19-7-16(18-2-1-3-32-18)28-20-8-17(29-30(19)20)21(31)27-12-22-9-13-4-14(10-22)6-15(5-13)11-22/h1-3,7-8,13-15H,4-6,9-12H2,(H,27,31)
InChIKeyXLRDZBWSBQQUHQ-UHFFFAOYSA-N
XLogP5.42
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1-adamantylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 17020736) is N-(1-adamantylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-(1-adamantylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is XLRDZBWSBQQUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4OS/c24-23(25,26)19-7-16(18-2-1-3-32-18)28-20-8-17(29-30(19)20)21(31)27-12-22-9-13-4-14(10-22)6-15(5-13)11-22/h1-3,7-8,13-15H,4-6,9-12H2,(H,27,31).
What are the key properties of N-(1-adamantylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(1-adamantylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 17020736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).