tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate

C21H22BrFN4O4 — CID 44621139

IUPACtert-butyl 4-[1-(4-bromo-3-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(=O)n(-c3ccc(Br)c(F)c3)nc2C#N)CC1
InChIInChI=1S/C21H22BrFN4O4/c1-21(2,3)31-20(29)26-8-6-14(7-9-26)30-18-11-19(28)27(25-17(18)12-24)13-4-5-15(22)16(23)10-13/h4-5,10-11,14H,6-9H2,1-3H3
InChIKeySZNLDAZJQJQFCI-UHFFFAOYSA-N
MW493.33 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 44621139) has the molecular formula C21H22BrFN4O4 and a molecular weight of 493.33 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-bromo-3-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
PubChem CID44621139
Molecular FormulaC21H22BrFN4O4
Molecular Weight493.33 g/mol
Exact Mass492.08
IUPAC Nametert-butyl 4-[1-(4-bromo-3-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(=O)n(-c3ccc(Br)c(F)c3)nc2C#N)CC1
InChIInChI=1S/C21H22BrFN4O4/c1-21(2,3)31-20(29)26-8-6-14(7-9-26)30-18-11-19(28)27(25-17(18)12-24)13-4-5-15(22)16(23)10-13/h4-5,10-11,14H,6-9H2,1-3H3
InChIKeySZNLDAZJQJQFCI-UHFFFAOYSA-N
XLogP3.78
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate (CID 44621139) is tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(=O)n(-c3ccc(Br)c(F)c3)nc2C#N)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is SZNLDAZJQJQFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4O4/c1-21(2,3)31-20(29)26-8-6-14(7-9-26)30-18-11-19(28)27(25-17(18)12-24)13-4-5-15(22)16(23)10-13/h4-5,10-11,14H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 493.33 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 44621139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).