[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone

C20H19F2N3O2 — CID 70896637

IUPAC[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CC(O)CCN1C(=O)c1ncc(C#Cc2cc(F)ccc2F)cn1
InChIInChI=1S/C20H19F2N3O2/c1-20(2)10-16(26)7-8-25(20)19(27)18-23-11-13(12-24-18)3-4-14-9-15(21)5-6-17(14)22/h5-6,9,11-12,16,26H,7-8,10H2,1-2H3
InChIKeyYYZPHALYCUATQY-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.53
Rot. Bonds1

About [5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone

[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone (PubChem CID 70896637) has the molecular formula C20H19F2N3O2 and a molecular weight of 371.39 g/mol. Its IUPAC name is [5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone
PubChem CID70896637
Molecular FormulaC20H19F2N3O2
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CC(O)CCN1C(=O)c1ncc(C#Cc2cc(F)ccc2F)cn1
InChIInChI=1S/C20H19F2N3O2/c1-20(2)10-16(26)7-8-25(20)19(27)18-23-11-13(12-24-18)3-4-14-9-15(21)5-6-17(14)22/h5-6,9,11-12,16,26H,7-8,10H2,1-2H3
InChIKeyYYZPHALYCUATQY-UHFFFAOYSA-N
XLogP2.53
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone (CID 70896637) is [5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone is CC1(C)CC(O)CCN1C(=O)c1ncc(C#Cc2cc(F)ccc2F)cn1.
What is the InChIKey of [5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone?
The InChIKey is YYZPHALYCUATQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2/c1-20(2)10-16(26)7-8-25(20)19(27)18-23-11-13(12-24-18)3-4-14-9-15(21)5-6-17(14)22/h5-6,9,11-12,16,26H,7-8,10H2,1-2H3.
What are the key properties of [5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone?
[5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone has a molecular weight of 371.39 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2,5-difluorophenyl)ethynyl]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 70896637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).