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

C26H25F3N6O4 — CID 50924601

IUPAC2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4cnn(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C26H25F3N6O4/c27-26(28,29)23-19(13-31-35(23)21-5-1-2-10-30-21)25-32-24(33-39-25)18-8-6-17(7-9-18)20(36)15-34-11-3-4-16(14-34)12-22(37)38/h1-2,5-10,13,16,20,36H,3-4,11-12,14-15H2,(H,37,38)/t16-,20-/m1/s1
InChIKeyMBGYEWFSDZABGZ-OXQOHEQNSA-N
MW542.52 g/mol
LogP4.22
Rot. Bonds8

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

2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (PubChem CID 50924601) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
PubChem CID50924601
Molecular FormulaC26H25F3N6O4
Molecular Weight542.52 g/mol
Exact Mass542.19
IUPAC Name2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4cnn(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C26H25F3N6O4/c27-26(28,29)23-19(13-31-35(23)21-5-1-2-10-30-21)25-32-24(33-39-25)18-8-6-17(7-9-18)20(36)15-34-11-3-4-16(14-34)12-22(37)38/h1-2,5-10,13,16,20,36H,3-4,11-12,14-15H2,(H,37,38)/t16-,20-/m1/s1
InChIKeyMBGYEWFSDZABGZ-OXQOHEQNSA-N
XLogP4.22
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (CID 50924601) is 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is O=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4cnn(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1.
What is the InChIKey of 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?
The InChIKey is MBGYEWFSDZABGZ-OXQOHEQNSA-N. The full InChI is InChI=1S/C26H25F3N6O4/c27-26(28,29)23-19(13-31-35(23)21-5-1-2-10-30-21)25-32-24(33-39-25)18-8-6-17(7-9-18)20(36)15-34-11-3-4-16(14-34)12-22(37)38/h1-2,5-10,13,16,20,36H,3-4,11-12,14-15H2,(H,37,38)/t16-,20-/m1/s1.
What are the key properties of 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid has a molecular weight of 542.52 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 50924601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).