(4-fluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C20H18F4N4O2 — CID 135300388

IUPAC(4-fluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(F)CC4)cc3n2)cc1
InChIInChI=1S/C20H18F4N4O2/c1-30-14-4-2-12(3-5-14)15-10-17(20(22,23)24)28-18(25-15)11-16(26-28)19(29)27-8-6-13(21)7-9-27/h2-5,10-11,13H,6-9H2,1H3
InChIKeyHTWFUZRCCAIUDW-UHFFFAOYSA-N
MW422.38 g/mol
LogP4.00
Rot. Bonds3

About (4-fluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

(4-fluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 135300388) has the molecular formula C20H18F4N4O2 and a molecular weight of 422.38 g/mol. Its IUPAC name is (4-fluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(4-fluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID135300388
Molecular FormulaC20H18F4N4O2
Molecular Weight422.38 g/mol
Exact Mass422.14
IUPAC Name(4-fluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(F)CC4)cc3n2)cc1
InChIInChI=1S/C20H18F4N4O2/c1-30-14-4-2-12(3-5-14)15-10-17(20(22,23)24)28-18(25-15)11-16(26-28)19(29)27-8-6-13(21)7-9-27/h2-5,10-11,13H,6-9H2,1H3
InChIKeyHTWFUZRCCAIUDW-UHFFFAOYSA-N
XLogP4.00
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of (4-fluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 135300388) is (4-fluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for (4-fluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for (4-fluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(F)CC4)cc3n2)cc1.
What is the InChIKey of (4-fluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is HTWFUZRCCAIUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O2/c1-30-14-4-2-12(3-5-14)15-10-17(20(22,23)24)28-18(25-15)11-16(26-28)19(29)27-8-6-13(21)7-9-27/h2-5,10-11,13H,6-9H2,1H3.
What are the key properties of (4-fluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
(4-fluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 422.38 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 135300388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).