4-[1-[(5-bromo-3-cyano-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3,3-difluoropiperidine-1-carboxylic acid

C16H18BrF2N3O3 — CID 175027782

IUPAC4-[1-[(5-bromo-3-cyano-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3,3-difluoropiperidine-1-carboxylic acid
SMILESCC(C)(COc1ncc(Br)cc1C#N)C1CCN(C(=O)O)CC1(F)F
InChIInChI=1S/C16H18BrF2N3O3/c1-15(2,9-25-13-10(6-20)5-11(17)7-21-13)12-3-4-22(14(23)24)8-16(12,18)19/h5,7,12H,3-4,8-9H2,1-2H3,(H,23,24)
InChIKeyKKUCHXHVHPFBRZ-UHFFFAOYSA-N
MW418.24 g/mol
LogP3.76
Rot. Bonds4

About 4-[1-[(5-bromo-3-cyano-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3,3-difluoropiperidine-1-carboxylic acid

4-[1-[(5-bromo-3-cyano-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3,3-difluoropiperidine-1-carboxylic acid (PubChem CID 175027782) has the molecular formula C16H18BrF2N3O3 and a molecular weight of 418.24 g/mol. Its IUPAC name is 4-[1-[(5-bromo-3-cyano-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3,3-difluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[(5-bromo-3-cyano-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3,3-difluoropiperidine-1-carboxylic acid
PubChem CID175027782
Molecular FormulaC16H18BrF2N3O3
Molecular Weight418.24 g/mol
Exact Mass417.05
IUPAC Name4-[1-[(5-bromo-3-cyano-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3,3-difluoropiperidine-1-carboxylic acid
SMILESCC(C)(COc1ncc(Br)cc1C#N)C1CCN(C(=O)O)CC1(F)F
InChIInChI=1S/C16H18BrF2N3O3/c1-15(2,9-25-13-10(6-20)5-11(17)7-21-13)12-3-4-22(14(23)24)8-16(12,18)19/h5,7,12H,3-4,8-9H2,1-2H3,(H,23,24)
InChIKeyKKUCHXHVHPFBRZ-UHFFFAOYSA-N
XLogP3.76
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-[(5-bromo-3-cyano-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3,3-difluoropiperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 66524905
sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride
CID 121249110
4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid
CID 129244346
tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 134554675
5-bromo-2-pentan-3-yloxypyridine-3-carbonitrile
CID 76848523
4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid
CID 131988920
(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 162368152
(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 175107921
4-[1-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-yl]piperidine-1-carboxylic acid
CID 175427329
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
CID 170430197
tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 150935216

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-bromo-3-cyano-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3,3-difluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[(5-bromo-3-cyano-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3,3-difluoropiperidine-1-carboxylic acid (CID 175027782) is 4-[1-[(5-bromo-3-cyano-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3,3-difluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[(5-bromo-3-cyano-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3,3-difluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[(5-bromo-3-cyano-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3,3-difluoropiperidine-1-carboxylic acid is CC(C)(COc1ncc(Br)cc1C#N)C1CCN(C(=O)O)CC1(F)F.
What is the InChIKey of 4-[1-[(5-bromo-3-cyano-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3,3-difluoropiperidine-1-carboxylic acid?
The InChIKey is KKUCHXHVHPFBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF2N3O3/c1-15(2,9-25-13-10(6-20)5-11(17)7-21-13)12-3-4-22(14(23)24)8-16(12,18)19/h5,7,12H,3-4,8-9H2,1-2H3,(H,23,24).
What are the key properties of 4-[1-[(5-bromo-3-cyano-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3,3-difluoropiperidine-1-carboxylic acid?
4-[1-[(5-bromo-3-cyano-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3,3-difluoropiperidine-1-carboxylic acid has a molecular weight of 418.24 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-bromo-3-cyano-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3,3-difluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 175027782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).