3-[2-(6-fluoro-3-pyridinyl)ethynyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine

C21H9F7N4 — CID 86608076

IUPAC3-[2-(6-fluoro-3-pyridinyl)ethynyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
SMILESFc1ccc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cn1
InChIInChI=1S/C21H9F7N4/c22-18-8-2-12(10-29-18)1-3-14-11-30-32-17(21(26,27)28)9-16(31-19(14)32)13-4-6-15(7-5-13)20(23,24)25/h2,4-11H
InChIKeyMEPAECMPLGCISQ-UHFFFAOYSA-N
MW450.32 g/mol
LogP5.37
Rot. Bonds1

About 3-[2-(6-fluoro-3-pyridinyl)ethynyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine

3-[2-(6-fluoro-3-pyridinyl)ethynyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 86608076) has the molecular formula C21H9F7N4 and a molecular weight of 450.32 g/mol. Its IUPAC name is 3-[2-(6-fluoro-3-pyridinyl)ethynyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-[2-(6-fluoro-3-pyridinyl)ethynyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
PubChem CID86608076
Molecular FormulaC21H9F7N4
Molecular Weight450.32 g/mol
Exact Mass450.07
IUPAC Name3-[2-(6-fluoro-3-pyridinyl)ethynyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
SMILESFc1ccc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cn1
InChIInChI=1S/C21H9F7N4/c22-18-8-2-12(10-29-18)1-3-14-11-30-32-17(21(26,27)28)9-16(31-19(14)32)13-4-6-15(7-5-13)20(23,24)25/h2,4-11H
InChIKeyMEPAECMPLGCISQ-UHFFFAOYSA-N
XLogP5.37
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.32
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 11405592
5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-carboxamide
CID 11852032
5-(4-chlorophenyl)-3-(2-pyridin-3-ylethynyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 11852031
6-methoxy-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridine-3-sulfonic acid
CID 87440865
5-[2-[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine
CID 86608089
2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl-trimethylsilane
CID 67000647
2-[2-(dimethylamino)ethyl]-3-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]benzenesulfonamide
CID 87236438
5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2-methylbenzenesulfonamide
CID 11851716
N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide
CID 86608122
2-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole
CID 141155962
3-[4-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propanoic acid
CID 150470253
5-[2-[7-cyclopropyl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]ethynyl]pyridin-2-amine
CID 16738496

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-fluoro-3-pyridinyl)ethynyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-[2-(6-fluoro-3-pyridinyl)ethynyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine (CID 86608076) is 3-[2-(6-fluoro-3-pyridinyl)ethynyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-[2-(6-fluoro-3-pyridinyl)ethynyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-[2-(6-fluoro-3-pyridinyl)ethynyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine is Fc1ccc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cn1.
What is the InChIKey of 3-[2-(6-fluoro-3-pyridinyl)ethynyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is MEPAECMPLGCISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9F7N4/c22-18-8-2-12(10-29-18)1-3-14-11-30-32-17(21(26,27)28)9-16(31-19(14)32)13-4-6-15(7-5-13)20(23,24)25/h2,4-11H.
What are the key properties of 3-[2-(6-fluoro-3-pyridinyl)ethynyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
3-[2-(6-fluoro-3-pyridinyl)ethynyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 450.32 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-fluoro-3-pyridinyl)ethynyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 86608076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).