tert-butyl 2-[5-(4-bromo-1-methylpyrazol-3-yl)oxy-2-fluorophenyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate

C27H28BrF5N4O4 — CID 171825642

IUPACtert-butyl 2-[5-(4-bromo-1-methylpyrazol-3-yl)oxy-2-fluorophenyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCn1cc(Br)c(Oc2ccc(F)c(C(C(=O)OC(C)(C)C)n3cc(CCN4CC(F)C4)c(C(F)(F)F)cc3=O)c2)n1
InChIInChI=1S/C27H28BrF5N4O4/c1-26(2,3)41-25(39)23(18-9-17(5-6-21(18)30)40-24-20(28)14-35(4)34-24)37-11-15(7-8-36-12-16(29)13-36)19(10-22(37)38)27(31,32)33/h5-6,9-11,14,16,23H,7-8,12-13H2,1-4H3
InChIKeyFABUNPFVWRDWGB-UHFFFAOYSA-N
MW647.44 g/mol
LogP5.42
Rot. Bonds8

About tert-butyl 2-[5-(4-bromo-1-methylpyrazol-3-yl)oxy-2-fluorophenyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate

tert-butyl 2-[5-(4-bromo-1-methylpyrazol-3-yl)oxy-2-fluorophenyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate (PubChem CID 171825642) has the molecular formula C27H28BrF5N4O4 and a molecular weight of 647.44 g/mol. Its IUPAC name is tert-butyl 2-[5-(4-bromo-1-methylpyrazol-3-yl)oxy-2-fluorophenyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-(4-bromo-1-methylpyrazol-3-yl)oxy-2-fluorophenyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate
PubChem CID171825642
Molecular FormulaC27H28BrF5N4O4
Molecular Weight647.44 g/mol
Exact Mass646.12
IUPAC Nametert-butyl 2-[5-(4-bromo-1-methylpyrazol-3-yl)oxy-2-fluorophenyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCn1cc(Br)c(Oc2ccc(F)c(C(C(=O)OC(C)(C)C)n3cc(CCN4CC(F)C4)c(C(F)(F)F)cc3=O)c2)n1
InChIInChI=1S/C27H28BrF5N4O4/c1-26(2,3)41-25(39)23(18-9-17(5-6-21(18)30)40-24-20(28)14-35(4)34-24)37-11-15(7-8-36-12-16(29)13-36)19(10-22(37)38)27(31,32)33/h5-6,9-11,14,16,23H,7-8,12-13H2,1-4H3
InChIKeyFABUNPFVWRDWGB-UHFFFAOYSA-N
XLogP5.42
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.44
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[5-(4-bromo-1-methylpyrazol-3-yl)oxy-2-fluorophenyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(4-bromo-1-methylpyrazol-3-yl)oxy-2-fluorophenyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[5-(4-bromo-1-methylpyrazol-3-yl)oxy-2-fluorophenyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate (CID 171825642) is tert-butyl 2-[5-(4-bromo-1-methylpyrazol-3-yl)oxy-2-fluorophenyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[5-(4-bromo-1-methylpyrazol-3-yl)oxy-2-fluorophenyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[5-(4-bromo-1-methylpyrazol-3-yl)oxy-2-fluorophenyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate is Cn1cc(Br)c(Oc2ccc(F)c(C(C(=O)OC(C)(C)C)n3cc(CCN4CC(F)C4)c(C(F)(F)F)cc3=O)c2)n1.
What is the InChIKey of tert-butyl 2-[5-(4-bromo-1-methylpyrazol-3-yl)oxy-2-fluorophenyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate?
The InChIKey is FABUNPFVWRDWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrF5N4O4/c1-26(2,3)41-25(39)23(18-9-17(5-6-21(18)30)40-24-20(28)14-35(4)34-24)37-11-15(7-8-36-12-16(29)13-36)19(10-22(37)38)27(31,32)33/h5-6,9-11,14,16,23H,7-8,12-13H2,1-4H3.
What are the key properties of tert-butyl 2-[5-(4-bromo-1-methylpyrazol-3-yl)oxy-2-fluorophenyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate?
tert-butyl 2-[5-(4-bromo-1-methylpyrazol-3-yl)oxy-2-fluorophenyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate has a molecular weight of 647.44 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(4-bromo-1-methylpyrazol-3-yl)oxy-2-fluorophenyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate is sourced from PubChem (CID 171825642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).