(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid

C25H23F3N6O4 — CID 50925340

IUPAC(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4cnn(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C25H23F3N6O4/c26-25(27,28)21-18(12-30-34(21)20-5-1-2-10-29-20)23-31-22(32-38-23)16-8-6-15(7-9-16)19(35)14-33-11-3-4-17(13-33)24(36)37/h1-2,5-10,12,17,19,35H,3-4,11,13-14H2,(H,36,37)/t17-,19+/m0/s1
InChIKeySEAGFIRIYDHDEZ-PKOBYXMFSA-N
MW528.49 g/mol
LogP3.83
Rot. Bonds7

About (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid

(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid (PubChem CID 50925340) has the molecular formula C25H23F3N6O4 and a molecular weight of 528.49 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
PubChem CID50925340
Molecular FormulaC25H23F3N6O4
Molecular Weight528.49 g/mol
Exact Mass528.17
IUPAC Name(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4cnn(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C25H23F3N6O4/c26-25(27,28)21-18(12-30-34(21)20-5-1-2-10-29-20)23-31-22(32-38-23)16-8-6-15(7-9-16)19(35)14-33-11-3-4-17(13-33)24(36)37/h1-2,5-10,12,17,19,35H,3-4,11,13-14H2,(H,36,37)/t17-,19+/m0/s1
InChIKeySEAGFIRIYDHDEZ-PKOBYXMFSA-N
XLogP3.83
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid (CID 50925340) is (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4cnn(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1.
What is the InChIKey of (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid?
The InChIKey is SEAGFIRIYDHDEZ-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H23F3N6O4/c26-25(27,28)21-18(12-30-34(21)20-5-1-2-10-29-20)23-31-22(32-38-23)16-8-6-15(7-9-16)19(35)14-33-11-3-4-17(13-33)24(36)37/h1-2,5-10,12,17,19,35H,3-4,11,13-14H2,(H,36,37)/t17-,19+/m0/s1.
What are the key properties of (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid?
(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 528.49 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 50925340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).