tert-butyl N-[1-[3-bromo-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate

C22H24BrFN4O2 — CID 165141500

IUPACtert-butyl N-[1-[3-bromo-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nccc(-c3ccc(C#N)c(F)c3)c2Br)CC1
InChIInChI=1S/C22H24BrFN4O2/c1-22(2,3)30-21(29)27-16-7-10-28(11-8-16)20-19(23)17(6-9-26-20)14-4-5-15(13-25)18(24)12-14/h4-6,9,12,16H,7-8,10-11H2,1-3H3,(H,27,29)
InChIKeyLJZBXMMAMTZKPI-UHFFFAOYSA-N
MW475.36 g/mol
LogP5.02
Rot. Bonds3

About tert-butyl N-[1-[3-bromo-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[3-bromo-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 165141500) has the molecular formula C22H24BrFN4O2 and a molecular weight of 475.36 g/mol. Its IUPAC name is tert-butyl N-[1-[3-bromo-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-bromo-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID165141500
Molecular FormulaC22H24BrFN4O2
Molecular Weight475.36 g/mol
Exact Mass474.11
IUPAC Nametert-butyl N-[1-[3-bromo-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nccc(-c3ccc(C#N)c(F)c3)c2Br)CC1
InChIInChI=1S/C22H24BrFN4O2/c1-22(2,3)30-21(29)27-16-7-10-28(11-8-16)20-19(23)17(6-9-26-20)14-4-5-15(13-25)18(24)12-14/h4-6,9,12,16H,7-8,10-11H2,1-3H3,(H,27,29)
InChIKeyLJZBXMMAMTZKPI-UHFFFAOYSA-N
XLogP5.02
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.36
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-6-bromo-N-(1-(4-cyanophenyl)ethyl)-1-(4-fluorobenzyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
CID 166831140
(R)-6-bromo-1-(4-cyanobenzyl)-N-(1-(4-fluorophenyl)ethyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
CID 166831199
tert-butyl N-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]carbamate
CID 50986487
US20240216357, Example 83
CID 171743892
Tert-butyl 4-[[5-(2,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate
CID 20829973
Tert-butyl 4-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate
CID 20829974
Tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate
CID 20829978
tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(2-cyano-4-pyridinyl)methyl]carbamate
CID 57963136
tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate
CID 58259243
[1-(3-Cyano-5-{2-[(E)-2-(4-fluoro-phenyl)-vinyl]-pyridin-4-yl}-1H-pyrrol-2-yl)-piperidin-4-yl]-carbamic acid tert-butyl ester
CID 59292216
1-[1-(5-Bromo-2-pyridinyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 59921673
[1-[5-(4-Fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 67137197

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-bromo-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-bromo-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate (CID 165141500) is tert-butyl N-[1-[3-bromo-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-bromo-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-bromo-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nccc(-c3ccc(C#N)c(F)c3)c2Br)CC1.
What is the InChIKey of tert-butyl N-[1-[3-bromo-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is LJZBXMMAMTZKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN4O2/c1-22(2,3)30-21(29)27-16-7-10-28(11-8-16)20-19(23)17(6-9-26-20)14-4-5-15(13-25)18(24)12-14/h4-6,9,12,16H,7-8,10-11H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl N-[1-[3-bromo-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[3-bromo-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 475.36 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-bromo-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 165141500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).