propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C19H27BrF2N2O3 — CID 118307849

IUPACpropan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CC(F)(F)C2)c1Br
InChIInChI=1S/C19H27BrF2N2O3/c1-10(2)26-17(25)16(27-18(5,6)7)13-11(3)23-12(4)14(20)15(13)24-8-19(21,22)9-24/h10,16H,8-9H2,1-7H3
InChIKeyMVWOWBHYJGYVKY-UHFFFAOYSA-N
MW449.34 g/mol
LogP4.72
Rot. Bonds5

About propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118307849) has the molecular formula C19H27BrF2N2O3 and a molecular weight of 449.34 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118307849
Molecular FormulaC19H27BrF2N2O3
Molecular Weight449.34 g/mol
Exact Mass448.12
IUPAC Namepropan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CC(F)(F)C2)c1Br
InChIInChI=1S/C19H27BrF2N2O3/c1-10(2)26-17(25)16(27-18(5,6)7)13-11(3)23-12(4)14(20)15(13)24-8-19(21,22)9-24/h10,16H,8-9H2,1-7H3
InChIKeyMVWOWBHYJGYVKY-UHFFFAOYSA-N
XLogP4.72
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118307849) is propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CC(F)(F)C2)c1Br.
What is the InChIKey of propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is MVWOWBHYJGYVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrF2N2O3/c1-10(2)26-17(25)16(27-18(5,6)7)13-11(3)23-12(4)14(20)15(13)24-8-19(21,22)9-24/h10,16H,8-9H2,1-7H3.
What are the key properties of propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 449.34 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118307849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).