2-[5-[(3S)-1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

C19H21F2N3O3 — CID 126438360

IUPAC2-[5-[(3S)-1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nccc1[C@H]1CCCN(C(=O)CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H21F2N3O3/c20-15-5-3-13(10-16(15)21)4-6-18(25)23-9-1-2-14(11-23)17-7-8-22-24(17)12-19(26)27/h3,5,7-8,10,14H,1-2,4,6,9,11-12H2,(H,26,27)/t14-/m0/s1
InChIKeyIFLNGUPZZNYPSV-AWEZNQCLSA-N
MW377.39 g/mol
LogP2.58
Rot. Bonds6

About 2-[5-[(3S)-1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[5-[(3S)-1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126438360) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is 2-[5-[(3S)-1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3S)-1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126438360
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Name2-[5-[(3S)-1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nccc1[C@H]1CCCN(C(=O)CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H21F2N3O3/c20-15-5-3-13(10-16(15)21)4-6-18(25)23-9-1-2-14(11-23)17-7-8-22-24(17)12-19(26)27/h3,5,7-8,10,14H,1-2,4,6,9,11-12H2,(H,26,27)/t14-/m0/s1
InChIKeyIFLNGUPZZNYPSV-AWEZNQCLSA-N
XLogP2.58
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(3R)-1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126438361
2-[5-[(3R)-1-(3-pyridin-3-ylpropanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126426374
2-[5-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126446758
2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119071390
2-[5-[(3R)-1-(2-benzamidoacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126439207
2-[5-[(3S)-1-(2-indol-1-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126429492
2-[5-[(3S)-1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126434624
2-[5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119064555
2-[5-[(3R)-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126432962
2-[5-[(3R)-1-(3-pyrazol-1-ylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126454332
2-[5-[(3S)-1-(2-oxo-1H-pyridine-3-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126448346
2-[5-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126424382

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(3S)-1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126438360) is 2-[5-[(3S)-1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3S)-1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(3S)-1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1nccc1[C@H]1CCCN(C(=O)CCc2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-[5-[(3S)-1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is IFLNGUPZZNYPSV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c20-15-5-3-13(10-16(15)21)4-6-18(25)23-9-1-2-14(11-23)17-7-8-22-24(17)12-19(26)27/h3,5,7-8,10,14H,1-2,4,6,9,11-12H2,(H,26,27)/t14-/m0/s1.
What are the key properties of 2-[5-[(3S)-1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[5-[(3S)-1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 377.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S)-1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126438360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).