ethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate

C18H25BrFN3O3 — CID 89002600

IUPACethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate
SMILESCCOC(=O)C(F)n1ncc(N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(Br)c1=O
InChIInChI=1S/C18H25BrFN3O3/c1-5-26-17(25)15(20)23-16(24)14(19)13(8-21-23)22-12-7-10-6-11(9(12)2)18(10,3)4/h8-12,15,22H,5-7H2,1-4H3/t9-,10+,11-,12-,15?/m1/s1
InChIKeyLPHOZYJUFIOGHW-XDYBTGMQSA-N
MW430.32 g/mol
LogP3.52
Rot. Bonds5

About ethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate

ethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate (PubChem CID 89002600) has the molecular formula C18H25BrFN3O3 and a molecular weight of 430.32 g/mol. Its IUPAC name is ethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate
PubChem CID89002600
Molecular FormulaC18H25BrFN3O3
Molecular Weight430.32 g/mol
Exact Mass429.11
IUPAC Nameethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate
SMILESCCOC(=O)C(F)n1ncc(N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(Br)c1=O
InChIInChI=1S/C18H25BrFN3O3/c1-5-26-17(25)15(20)23-16(24)14(19)13(8-21-23)22-12-7-10-6-11(9(12)2)18(10,3)4/h8-12,15,22H,5-7H2,1-4H3/t9-,10+,11-,12-,15?/m1/s1
InChIKeyLPHOZYJUFIOGHW-XDYBTGMQSA-N
XLogP3.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate?
The IUPAC name of ethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate (CID 89002600) is ethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate?
The canonical SMILES for ethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate is CCOC(=O)C(F)n1ncc(N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(Br)c1=O.
What is the InChIKey of ethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate?
The InChIKey is LPHOZYJUFIOGHW-XDYBTGMQSA-N. The full InChI is InChI=1S/C18H25BrFN3O3/c1-5-26-17(25)15(20)23-16(24)14(19)13(8-21-23)22-12-7-10-6-11(9(12)2)18(10,3)4/h8-12,15,22H,5-7H2,1-4H3/t9-,10+,11-,12-,15?/m1/s1.
What are the key properties of ethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate?
ethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate has a molecular weight of 430.32 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate is sourced from PubChem (CID 89002600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).