tert-butyl 4-[[4-(7-bromo-8-fluoroquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate

C22H25BrFN5O2 — CID 164870613

IUPACtert-butyl 4-[[4-(7-bromo-8-fluoroquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc(-c3cnc4ccc(Br)c(F)c4n3)cn2)CC1
InChIInChI=1S/C22H25BrFN5O2/c1-22(2,3)31-21(30)28-8-6-14(7-9-28)12-29-13-15(10-26-29)18-11-25-17-5-4-16(23)19(24)20(17)27-18/h4-5,10-11,13-14H,6-9,12H2,1-3H3
InChIKeyCTLWQJVSSNCUCH-UHFFFAOYSA-N
MW490.38 g/mol
LogP5.04
Rot. Bonds3

About tert-butyl 4-[[4-(7-bromo-8-fluoroquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(7-bromo-8-fluoroquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 164870613) has the molecular formula C22H25BrFN5O2 and a molecular weight of 490.38 g/mol. Its IUPAC name is tert-butyl 4-[[4-(7-bromo-8-fluoroquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(7-bromo-8-fluoroquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID164870613
Molecular FormulaC22H25BrFN5O2
Molecular Weight490.38 g/mol
Exact Mass489.12
IUPAC Nametert-butyl 4-[[4-(7-bromo-8-fluoroquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc(-c3cnc4ccc(Br)c(F)c4n3)cn2)CC1
InChIInChI=1S/C22H25BrFN5O2/c1-22(2,3)31-21(30)28-8-6-14(7-9-28)12-29-13-15(10-26-29)18-11-25-17-5-4-16(23)19(24)20(17)27-18/h4-5,10-11,13-14H,6-9,12H2,1-3H3
InChIKeyCTLWQJVSSNCUCH-UHFFFAOYSA-N
XLogP5.04
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.38
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(7-bromo-8-fluoroquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(7-bromo-8-fluoroquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate (CID 164870613) is tert-butyl 4-[[4-(7-bromo-8-fluoroquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(7-bromo-8-fluoroquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(7-bromo-8-fluoroquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2cc(-c3cnc4ccc(Br)c(F)c4n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(7-bromo-8-fluoroquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is CTLWQJVSSNCUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN5O2/c1-22(2,3)31-21(30)28-8-6-14(7-9-28)12-29-13-15(10-26-29)18-11-25-17-5-4-16(23)19(24)20(17)27-18/h4-5,10-11,13-14H,6-9,12H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(7-bromo-8-fluoroquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(7-bromo-8-fluoroquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 490.38 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(7-bromo-8-fluoroquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 164870613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).