[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone

C21H22F2N4O3 — CID 2946914

IUPAC[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CC(C)OC(C)C4)c3n2)cc1
InChIInChI=1S/C21H22F2N4O3/c1-12-10-26(11-13(2)30-12)21(28)16-9-24-27-18(19(22)23)8-17(25-20(16)27)14-4-6-15(29-3)7-5-14/h4-9,12-13,19H,10-11H2,1-3H3
InChIKeyCEWIKACZNNDERF-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.59
Rot. Bonds4

About [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone

[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone (PubChem CID 2946914) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
PubChem CID2946914
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CC(C)OC(C)C4)c3n2)cc1
InChIInChI=1S/C21H22F2N4O3/c1-12-10-26(11-13(2)30-12)21(28)16-9-24-27-18(19(22)23)8-17(25-20(16)27)14-4-6-15(29-3)7-5-14/h4-9,12-13,19H,10-11H2,1-3H3
InChIKeyCEWIKACZNNDERF-UHFFFAOYSA-N
XLogP3.59
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
The IUPAC name of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone (CID 2946914) is [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone is COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CC(C)OC(C)C4)c3n2)cc1.
What is the InChIKey of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
The InChIKey is CEWIKACZNNDERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-12-10-26(11-13(2)30-12)21(28)16-9-24-27-18(19(22)23)8-17(25-20(16)27)14-4-6-15(29-3)7-5-14/h4-9,12-13,19H,10-11H2,1-3H3.
What are the key properties of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone has a molecular weight of 416.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 2946914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).