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

C21H22F2N4O2 — CID 2945406

IUPAC[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CC(C)OC(C)C4)c3n2)cc1
InChIInChI=1S/C21H22F2N4O2/c1-12-4-6-15(7-5-12)17-8-18(19(22)23)27-20(25-17)16(9-24-27)21(28)26-10-13(2)29-14(3)11-26/h4-9,13-14,19H,10-11H2,1-3H3
InChIKeySZWJXPWLCXWQRE-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.89
Rot. Bonds3

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

[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone (PubChem CID 2945406) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
PubChem CID2945406
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CC(C)OC(C)C4)c3n2)cc1
InChIInChI=1S/C21H22F2N4O2/c1-12-4-6-15(7-5-12)17-8-18(19(22)23)27-20(25-17)16(9-24-27)21(28)26-10-13(2)29-14(3)11-26/h4-9,13-14,19H,10-11H2,1-3H3
InChIKeySZWJXPWLCXWQRE-UHFFFAOYSA-N
XLogP3.89
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
The IUPAC name of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone (CID 2945406) is [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone is Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CC(C)OC(C)C4)c3n2)cc1.
What is the InChIKey of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
The InChIKey is SZWJXPWLCXWQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-12-4-6-15(7-5-12)17-8-18(19(22)23)27-20(25-17)16(9-24-27)21(28)26-10-13(2)29-14(3)11-26/h4-9,13-14,19H,10-11H2,1-3H3.
What are the key properties of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone has a molecular weight of 400.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 2945406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).