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

C22H21F3N4OS — CID 3123137

IUPACN-(1-adamantyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C22H21F3N4OS/c23-22(24,25)18-7-15(17-2-1-3-31-17)26-19-8-16(28-29(18)19)20(30)27-21-9-12-4-13(10-21)6-14(5-12)11-21/h1-3,7-8,12-14H,4-6,9-11H2,(H,27,30)
InChIKeyLBBTXDOZPGPWIT-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.18
Rot. Bonds3

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

N-(1-adamantyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3123137) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is N-(1-adamantyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3123137
Molecular FormulaC22H21F3N4OS
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC NameN-(1-adamantyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C22H21F3N4OS/c23-22(24,25)18-7-15(17-2-1-3-31-17)26-19-8-16(28-29(18)19)20(30)27-21-9-12-4-13(10-21)6-14(5-12)11-21/h1-3,7-8,12-14H,4-6,9-11H2,(H,27,30)
InChIKeyLBBTXDOZPGPWIT-UHFFFAOYSA-N
XLogP5.18
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(1-adamantyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3123137) is N-(1-adamantyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(1-adamantyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-(1-adamantyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is LBBTXDOZPGPWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c23-22(24,25)18-7-15(17-2-1-3-31-17)26-19-8-16(28-29(18)19)20(30)27-21-9-12-4-13(10-21)6-14(5-12)11-21/h1-3,7-8,12-14H,4-6,9-11H2,(H,27,30).
What are the key properties of N-(1-adamantyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(1-adamantyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3123137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).