2-[1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-3-methoxyazetidin-3-yl]-2,2-difluoroacetic acid

C17H25F2N3O3 — CID 167773444

IUPAC2-[1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-3-methoxyazetidin-3-yl]-2,2-difluoroacetic acid
SMILESCOC1(C(F)(F)C(=O)O)CN(Cc2cn(C)nc2C2CCCCC2)C1
InChIInChI=1S/C17H25F2N3O3/c1-21-8-13(14(20-21)12-6-4-3-5-7-12)9-22-10-16(11-22,25-2)17(18,19)15(23)24/h8,12H,3-7,9-11H2,1-2H3,(H,23,24)
InChIKeyZCUCQCLLIKKDHN-UHFFFAOYSA-N
MW357.40 g/mol
LogP2.39
Rot. Bonds6

About 2-[1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-3-methoxyazetidin-3-yl]-2,2-difluoroacetic acid

2-[1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-3-methoxyazetidin-3-yl]-2,2-difluoroacetic acid (PubChem CID 167773444) has the molecular formula C17H25F2N3O3 and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-[1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-3-methoxyazetidin-3-yl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-3-methoxyazetidin-3-yl]-2,2-difluoroacetic acid
PubChem CID167773444
Molecular FormulaC17H25F2N3O3
Molecular Weight357.40 g/mol
Exact Mass357.19
IUPAC Name2-[1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-3-methoxyazetidin-3-yl]-2,2-difluoroacetic acid
SMILESCOC1(C(F)(F)C(=O)O)CN(Cc2cn(C)nc2C2CCCCC2)C1
InChIInChI=1S/C17H25F2N3O3/c1-21-8-13(14(20-21)12-6-4-3-5-7-12)9-22-10-16(11-22,25-2)17(18,19)15(23)24/h8,12H,3-7,9-11H2,1-2H3,(H,23,24)
InChIKeyZCUCQCLLIKKDHN-UHFFFAOYSA-N
XLogP2.39
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-3-methoxyazetidin-3-yl]-2,2-difluoroacetic acid with MolForge

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Related Compounds

2-[1-[(3-cyclobutyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpyrrolidin-3-yl]acetic acid
CID 166289559
1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909798
1-[1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]ethanol
CID 86796019
[4-[(3-cyclopentyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 136568086
[(2S)-4-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]morpholin-2-yl]methanol
CID 99854232
methyl 4-[(3-cyclohexyl-1-methylpyrazol-4-yl)methylamino]piperidine-1-carboxylate
CID 75503439
ethyl 3-cyclohexyl-1-methylpyrazole-4-carboxylate
CID 146167576
3-cyclopropyl-4-ethyl-1-methylpyrazole
CID 126759747
1-(3-cyclopropyl-1-methylpyrazol-4-yl)ethanone
CID 83873172
1-(3-cyclohexyl-1-methylpyrazole-4-carbonyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 154761725
3-[4-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]morpholin-2-yl]phenol
CID 126788027
2-[[3-[(3-cyclohexyl-1-methylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042608

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-3-methoxyazetidin-3-yl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-3-methoxyazetidin-3-yl]-2,2-difluoroacetic acid (CID 167773444) is 2-[1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-3-methoxyazetidin-3-yl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-3-methoxyazetidin-3-yl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-3-methoxyazetidin-3-yl]-2,2-difluoroacetic acid is COC1(C(F)(F)C(=O)O)CN(Cc2cn(C)nc2C2CCCCC2)C1.
What is the InChIKey of 2-[1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-3-methoxyazetidin-3-yl]-2,2-difluoroacetic acid?
The InChIKey is ZCUCQCLLIKKDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O3/c1-21-8-13(14(20-21)12-6-4-3-5-7-12)9-22-10-16(11-22,25-2)17(18,19)15(23)24/h8,12H,3-7,9-11H2,1-2H3,(H,23,24).
What are the key properties of 2-[1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-3-methoxyazetidin-3-yl]-2,2-difluoroacetic acid?
2-[1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-3-methoxyazetidin-3-yl]-2,2-difluoroacetic acid has a molecular weight of 357.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-3-methoxyazetidin-3-yl]-2,2-difluoroacetic acid is sourced from PubChem (CID 167773444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).