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

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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).