N-[1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

C20H20F2N4O — CID 66635253

IUPACN-[1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CC(F)(F)C3)n2)cc1
InChIInChI=1S/C20H20F2N4O/c1-14(24-15(2)27)11-17-5-3-16(4-6-17)7-8-18-9-10-23-19(25-18)26-12-20(21,22)13-26/h3-6,9-10,14H,11-13H2,1-2H3,(H,24,27)
InChIKeyKRKZQSCTLKABLF-UHFFFAOYSA-N
MW370.40 g/mol
LogP2.40
Rot. Bonds4

About N-[1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66635253) has the molecular formula C20H20F2N4O and a molecular weight of 370.40 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66635253
Molecular FormulaC20H20F2N4O
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC NameN-[1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CC(F)(F)C3)n2)cc1
InChIInChI=1S/C20H20F2N4O/c1-14(24-15(2)27)11-17-5-3-16(4-6-17)7-8-18-9-10-23-19(25-18)26-12-20(21,22)13-26/h3-6,9-10,14H,11-13H2,1-2H3,(H,24,27)
InChIKeyKRKZQSCTLKABLF-UHFFFAOYSA-N
XLogP2.40
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.40
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 N-[1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66635253) is N-[1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CC(F)(F)C3)n2)cc1.
What is the InChIKey of N-[1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is KRKZQSCTLKABLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O/c1-14(24-15(2)27)11-17-5-3-16(4-6-17)7-8-18-9-10-23-19(25-18)26-12-20(21,22)13-26/h3-6,9-10,14H,11-13H2,1-2H3,(H,24,27).
What are the key properties of N-[1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 370.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66635253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).