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

C17H18F2N4O3 — CID 126438313

IUPAC2-[3-[(3S)-1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@H]2CCCN(C(=O)Nc3cc(F)ccc3F)C2)n1
InChIInChI=1S/C17H18F2N4O3/c18-12-3-4-13(19)15(8-12)20-17(26)22-6-1-2-11(9-22)14-5-7-23(21-14)10-16(24)25/h3-5,7-8,11H,1-2,6,9-10H2,(H,20,26)(H,24,25)/t11-/m0/s1
InChIKeyWBIWMFCIRHRZPI-NSHDSACASA-N
MW364.35 g/mol
LogP2.66
Rot. Bonds4

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

2-[3-[(3S)-1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126438313) has the molecular formula C17H18F2N4O3 and a molecular weight of 364.35 g/mol. Its IUPAC name is 2-[3-[(3S)-1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3S)-1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126438313
Molecular FormulaC17H18F2N4O3
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name2-[3-[(3S)-1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@H]2CCCN(C(=O)Nc3cc(F)ccc3F)C2)n1
InChIInChI=1S/C17H18F2N4O3/c18-12-3-4-13(19)15(8-12)20-17(26)22-6-1-2-11(9-22)14-5-7-23(21-14)10-16(24)25/h3-5,7-8,11H,1-2,6,9-10H2,(H,20,26)(H,24,25)/t11-/m0/s1
InChIKeyWBIWMFCIRHRZPI-NSHDSACASA-N
XLogP2.66
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119066597
2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126426778
2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126440008
2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126434724
2-[3-[(3R)-1-[(4-acetylphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126428978
2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126439114
2-(2,4-difluorophenyl)-1-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]ethanone
CID 119074556
2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119073369
2-[3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119069299
2-[3-[1-(3-methoxypropanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119065402
2-[3-[1-(thiophene-3-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119071899
2-[3-[1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119064391

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3S)-1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126438313) is 2-[3-[(3S)-1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3S)-1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3S)-1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc([C@H]2CCCN(C(=O)Nc3cc(F)ccc3F)C2)n1.
What is the InChIKey of 2-[3-[(3S)-1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is WBIWMFCIRHRZPI-NSHDSACASA-N. The full InChI is InChI=1S/C17H18F2N4O3/c18-12-3-4-13(19)15(8-12)20-17(26)22-6-1-2-11(9-22)14-5-7-23(21-14)10-16(24)25/h3-5,7-8,11H,1-2,6,9-10H2,(H,20,26)(H,24,25)/t11-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[(3S)-1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 364.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126438313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).