2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid

C16H25F2N3O2 — CID 166278108

IUPAC2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid
SMILESCC(C)c1cnn(C)c1CN1CCC(CC(=O)O)C(F)(F)CC1
InChIInChI=1S/C16H25F2N3O2/c1-11(2)13-9-19-20(3)14(13)10-21-6-4-12(8-15(22)23)16(17,18)5-7-21/h9,11-12H,4-8,10H2,1-3H3,(H,22,23)
InChIKeyDFBXRLRFNCWMBF-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.87
Rot. Bonds5

About 2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid

2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid (PubChem CID 166278108) has the molecular formula C16H25F2N3O2 and a molecular weight of 329.39 g/mol. Its IUPAC name is 2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid
PubChem CID166278108
Molecular FormulaC16H25F2N3O2
Molecular Weight329.39 g/mol
Exact Mass329.19
IUPAC Name2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid
SMILESCC(C)c1cnn(C)c1CN1CCC(CC(=O)O)C(F)(F)CC1
InChIInChI=1S/C16H25F2N3O2/c1-11(2)13-9-19-20(3)14(13)10-21-6-4-12(8-15(22)23)16(17,18)5-7-21/h9,11-12H,4-8,10H2,1-3H3,(H,22,23)
InChIKeyDFBXRLRFNCWMBF-UHFFFAOYSA-N
XLogP2.87
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid?
The IUPAC name of 2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid (CID 166278108) is 2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid.
What is the SMILES notation for 2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid?
The canonical SMILES for 2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid is CC(C)c1cnn(C)c1CN1CCC(CC(=O)O)C(F)(F)CC1.
What is the InChIKey of 2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid?
The InChIKey is DFBXRLRFNCWMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3O2/c1-11(2)13-9-19-20(3)14(13)10-21-6-4-12(8-15(22)23)16(17,18)5-7-21/h9,11-12H,4-8,10H2,1-3H3,(H,22,23).
What are the key properties of 2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid?
2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid has a molecular weight of 329.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-difluoro-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]azepan-4-yl]acetic acid is sourced from PubChem (CID 166278108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).