methyl 2-[3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

C17H19F5N4O2 — CID 155676387

IUPACmethyl 2-[3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1C2CN(c3cc(C(F)(F)F)nc(N4CC(F)(F)C4C)n3)CC12
InChIInChI=1S/C17H19F5N4O2/c1-8-16(18,19)7-26(8)15-23-12(17(20,21)22)4-13(24-15)25-5-10-9(11(10)6-25)3-14(27)28-2/h4,8-11H,3,5-7H2,1-2H3
InChIKeyAZQUHHFGVWRHMM-UHFFFAOYSA-N
MW406.36 g/mol
LogP2.58
Rot. Bonds4

About methyl 2-[3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

methyl 2-[3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 155676387) has the molecular formula C17H19F5N4O2 and a molecular weight of 406.36 g/mol. Its IUPAC name is methyl 2-[3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
PubChem CID155676387
Molecular FormulaC17H19F5N4O2
Molecular Weight406.36 g/mol
Exact Mass406.14
IUPAC Namemethyl 2-[3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1C2CN(c3cc(C(F)(F)F)nc(N4CC(F)(F)C4C)n3)CC12
InChIInChI=1S/C17H19F5N4O2/c1-8-16(18,19)7-26(8)15-23-12(17(20,21)22)4-13(24-15)25-5-10-9(11(10)6-25)3-14(27)28-2/h4,8-11H,3,5-7H2,1-2H3
InChIKeyAZQUHHFGVWRHMM-UHFFFAOYSA-N
XLogP2.58
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The IUPAC name of methyl 2-[3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (CID 155676387) is methyl 2-[3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.
What is the SMILES notation for methyl 2-[3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The canonical SMILES for methyl 2-[3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is COC(=O)CC1C2CN(c3cc(C(F)(F)F)nc(N4CC(F)(F)C4C)n3)CC12.
What is the InChIKey of methyl 2-[3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The InChIKey is AZQUHHFGVWRHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5N4O2/c1-8-16(18,19)7-26(8)15-23-12(17(20,21)22)4-13(24-15)25-5-10-9(11(10)6-25)3-14(27)28-2/h4,8-11H,3,5-7H2,1-2H3.
What are the key properties of methyl 2-[3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
methyl 2-[3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate has a molecular weight of 406.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 155676387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).