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

C20H17F5N4O2 — CID 135300259

IUPAC(4,4-difluoropiperidin-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)(F)CC4)cc3n2)cc1
InChIInChI=1S/C20H17F5N4O2/c1-31-13-4-2-12(3-5-13)14-10-16(20(23,24)25)29-17(26-14)11-15(27-29)18(30)28-8-6-19(21,22)7-9-28/h2-5,10-11H,6-9H2,1H3
InChIKeyFPSRFVZDZGODEN-UHFFFAOYSA-N
MW440.37 g/mol
LogP4.30
Rot. Bonds3

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

(4,4-difluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 135300259) has the molecular formula C20H17F5N4O2 and a molecular weight of 440.37 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID135300259
Molecular FormulaC20H17F5N4O2
Molecular Weight440.37 g/mol
Exact Mass440.13
IUPAC Name(4,4-difluoropiperidin-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)(F)CC4)cc3n2)cc1
InChIInChI=1S/C20H17F5N4O2/c1-31-13-4-2-12(3-5-13)14-10-16(20(23,24)25)29-17(26-14)11-15(27-29)18(30)28-8-6-19(21,22)7-9-28/h2-5,10-11H,6-9H2,1H3
InChIKeyFPSRFVZDZGODEN-UHFFFAOYSA-N
XLogP4.30
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 135300259) is (4,4-difluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-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)(F)CC4)cc3n2)cc1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is FPSRFVZDZGODEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N4O2/c1-31-13-4-2-12(3-5-13)14-10-16(20(23,24)25)29-17(26-14)11-15(27-29)18(30)28-8-6-19(21,22)7-9-28/h2-5,10-11H,6-9H2,1H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 440.37 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 135300259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).