tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]carbamate

C22H23BrF2N4O2 — CID 170357460

IUPACtert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncc(Br)c(-c3ccc(C#N)c(F)c3)c2F)CC1
InChIInChI=1S/C22H23BrF2N4O2/c1-22(2,3)31-21(30)28-15-6-8-29(9-7-15)20-19(25)18(16(23)12-27-20)13-4-5-14(11-26)17(24)10-13/h4-5,10,12,15H,6-9H2,1-3H3,(H,28,30)
InChIKeyXAGBXEGJUCEYFN-UHFFFAOYSA-N
MW493.35 g/mol
LogP5.15
Rot. Bonds3

About tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 170357460) has the molecular formula C22H23BrF2N4O2 and a molecular weight of 493.35 g/mol. Its IUPAC name is tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID170357460
Molecular FormulaC22H23BrF2N4O2
Molecular Weight493.35 g/mol
Exact Mass492.10
IUPAC Nametert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncc(Br)c(-c3ccc(C#N)c(F)c3)c2F)CC1
InChIInChI=1S/C22H23BrF2N4O2/c1-22(2,3)31-21(30)28-15-6-8-29(9-7-15)20-19(25)18(16(23)12-27-20)13-4-5-14(11-26)17(24)10-13/h4-5,10,12,15H,6-9H2,1-3H3,(H,28,30)
InChIKeyXAGBXEGJUCEYFN-UHFFFAOYSA-N
XLogP5.15
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.35
LogP ≤ 55.15
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
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-(3,5-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate
CID 90375697
tert-butyl N-[4-(2-bromo-4-cyano-5-fluorophenyl)-1H-pyrrol-2-yl]-N-cyclohexylcarbamate
CID 91314440
Tert-butyl (2-(1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl)-2-(4-(trifluoromethyl)phenyl)ethyl)carbamate
CID 118054873
tert-butyl N-[1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]-N-methylcarbamate
CID 118917209
tert-butyl N-{1-[5-bromo-6-(4-cyano-3-fluorophenyl)pyrazin-2-yl]piperidin-4-yl}carbamate
CID 118920739

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]carbamate (CID 170357460) is tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ncc(Br)c(-c3ccc(C#N)c(F)c3)c2F)CC1.
What is the InChIKey of tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is XAGBXEGJUCEYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF2N4O2/c1-22(2,3)31-21(30)28-15-6-8-29(9-7-15)20-19(25)18(16(23)12-27-20)13-4-5-14(11-26)17(24)10-13/h4-5,10,12,15H,6-9H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 493.35 g/mol, XLogP of 5.15, 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-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 170357460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).