2-ethyl-6-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]hexanoic acid

C22H23F3N4O3 — CID 143022780

IUPAC2-ethyl-6-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]hexanoic acid
SMILESCCC(CCCCNC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)C(=O)O
InChIInChI=1S/C22H23F3N4O3/c1-2-14(21(31)32)8-6-7-11-26-20(30)17-13-19-27-16(15-9-4-3-5-10-15)12-18(22(23,24)25)29(19)28-17/h3-5,9-10,12-14H,2,6-8,11H2,1H3,(H,26,30)(H,31,32)
InChIKeyWMLCGJIECVJQDC-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.43
Rot. Bonds9

About 2-ethyl-6-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]hexanoic acid

2-ethyl-6-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]hexanoic acid (PubChem CID 143022780) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-ethyl-6-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-ethyl-6-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]hexanoic acid
PubChem CID143022780
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name2-ethyl-6-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]hexanoic acid
SMILESCCC(CCCCNC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)C(=O)O
InChIInChI=1S/C22H23F3N4O3/c1-2-14(21(31)32)8-6-7-11-26-20(30)17-13-19-27-16(15-9-4-3-5-10-15)12-18(22(23,24)25)29(19)28-17/h3-5,9-10,12-14H,2,6-8,11H2,1H3,(H,26,30)(H,31,32)
InChIKeyWMLCGJIECVJQDC-UHFFFAOYSA-N
XLogP4.43
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Methyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1015601
(5,7-Diphenylpyrazolo[1,5-a]pyrimidin-2-yl)(4-methylpiperazin-1-yl)methanone
CID 1050346
2-(4-Morpholinylcarbonyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1069844
3-bromo-N-butyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1921960
hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 5207625
3-chloro-5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1733314
2-[(4-Benzoyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine
CID 1100830
5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1924550
N-[(Adamantan-1-YL)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine-2-carboxamide
CID 3601477
[5-(4-Fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1110947
5-(4-Methylphenyl)-2-(1-piperidinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1113948
3-chloro-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3104830

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 2-ethyl-6-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]hexanoic acid (CID 143022780) is 2-ethyl-6-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-ethyl-6-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 2-ethyl-6-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]hexanoic acid is CCC(CCCCNC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)C(=O)O.
What is the InChIKey of 2-ethyl-6-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]hexanoic acid?
The InChIKey is WMLCGJIECVJQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-2-14(21(31)32)8-6-7-11-26-20(30)17-13-19-27-16(15-9-4-3-5-10-15)12-18(22(23,24)25)29(19)28-17/h3-5,9-10,12-14H,2,6-8,11H2,1H3,(H,26,30)(H,31,32).
What are the key properties of 2-ethyl-6-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]hexanoic acid?
2-ethyl-6-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 448.45 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 143022780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).