2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C19H28BrFN2O3 — CID 134607765

IUPAC2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(F)CC2)c1Br
InChIInChI=1S/C19H28BrFN2O3/c1-11-13(16(17(24)25)26-18(3,4)5)15(14(20)12(2)22-11)23-9-7-19(6,21)8-10-23/h16H,7-10H2,1-6H3,(H,24,25)
InChIKeyNPEORYCSCJZDMK-UHFFFAOYSA-N
MW431.35 g/mol
LogP4.73
Rot. Bonds4

About 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134607765) has the molecular formula C19H28BrFN2O3 and a molecular weight of 431.35 g/mol. Its IUPAC name is 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134607765
Molecular FormulaC19H28BrFN2O3
Molecular Weight431.35 g/mol
Exact Mass430.13
IUPAC Name2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(F)CC2)c1Br
InChIInChI=1S/C19H28BrFN2O3/c1-11-13(16(17(24)25)26-18(3,4)5)15(14(20)12(2)22-11)23-9-7-19(6,21)8-10-23/h16H,7-10H2,1-6H3,(H,24,25)
InChIKeyNPEORYCSCJZDMK-UHFFFAOYSA-N
XLogP4.73
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-phenyl-3-pyridyl]acetic acid
CID 124188590
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-2,6-dimethyl-3-pyridyl]acetic acid
CID 124189720
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-(3,4,5-trifluorophenyl)-3-pyridyl]acetic acid
CID 124188496
(2S)-2-tert-butoxy-2-[5-(3,4-difluorophenyl)-4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-3-pyridyl]acetic acid
CID 124188660
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[(E)-2-(4-fluorophenyl)vinyl]-2,6-dimethyl-3-pyridyl]acetic acid
CID 124189703
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]vinyl]-3-pyridyl]acetic acid
CID 124189797
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[1-[2-(4-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-2,6-dimethyl-3-pyridyl]acetic acid
CID 124189801
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3-pyridyl]acetic acid
CID 124189930
Isopropyl (S)-2-(5-bromo-4-(4,4-dimethylpiperidin-1-YL)-2,6-dimethylpyridin-3-YL)-2-(tert-butoxy)acetate
CID 118307891
propan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 124189708
Isopropyl (S)-2-(5-bromo-4-(4,4-dimethylpiperidin-1-YL)-2-methylpyridin-3-YL)-2-(tert-butoxy)acetate
CID 124189738
propan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 124189812

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134607765) is 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(F)CC2)c1Br.
What is the InChIKey of 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NPEORYCSCJZDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrFN2O3/c1-11-13(16(17(24)25)26-18(3,4)5)15(14(20)12(2)22-11)23-9-7-19(6,21)8-10-23/h16H,7-10H2,1-6H3,(H,24,25).
What are the key properties of 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 431.35 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134607765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).