2-[(3R)-1-[(2S)-2-[4-[5-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid

C26H24ClF3N6O4 — CID 50924595

IUPAC2-[(3R)-1-[(2S)-2-[4-[5-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4cnn(-c5cccc(Cl)n5)c4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C26H24ClF3N6O4/c27-20-4-1-5-21(32-20)36-23(26(28,29)30)18(12-31-36)25-33-24(34-40-25)17-8-6-16(7-9-17)19(37)14-35-10-2-3-15(13-35)11-22(38)39/h1,4-9,12,15,19,37H,2-3,10-11,13-14H2,(H,38,39)/t15-,19-/m1/s1
InChIKeyOBYCSDNPWIRQRB-DNVCBOLYSA-N
MW576.96 g/mol
LogP4.88
Rot. Bonds8

About 2-[(3R)-1-[(2S)-2-[4-[5-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[(2S)-2-[4-[5-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid (PubChem CID 50924595) has the molecular formula C26H24ClF3N6O4 and a molecular weight of 576.96 g/mol. Its IUPAC name is 2-[(3R)-1-[(2S)-2-[4-[5-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[(2S)-2-[4-[5-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
PubChem CID50924595
Molecular FormulaC26H24ClF3N6O4
Molecular Weight576.96 g/mol
Exact Mass576.15
IUPAC Name2-[(3R)-1-[(2S)-2-[4-[5-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4cnn(-c5cccc(Cl)n5)c4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C26H24ClF3N6O4/c27-20-4-1-5-21(32-20)36-23(26(28,29)30)18(12-31-36)25-33-24(34-40-25)17-8-6-16(7-9-17)19(37)14-35-10-2-3-15(13-35)11-22(38)39/h1,4-9,12,15,19,37H,2-3,10-11,13-14H2,(H,38,39)/t15-,19-/m1/s1
InChIKeyOBYCSDNPWIRQRB-DNVCBOLYSA-N
XLogP4.88
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.96
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(2S)-2-[4-[5-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[(2S)-2-[4-[5-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid (CID 50924595) is 2-[(3R)-1-[(2S)-2-[4-[5-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[(2S)-2-[4-[5-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[(2S)-2-[4-[5-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid is O=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4cnn(-c5cccc(Cl)n5)c4C(F)(F)F)n3)cc2)C1.
What is the InChIKey of 2-[(3R)-1-[(2S)-2-[4-[5-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid?
The InChIKey is OBYCSDNPWIRQRB-DNVCBOLYSA-N. The full InChI is InChI=1S/C26H24ClF3N6O4/c27-20-4-1-5-21(32-20)36-23(26(28,29)30)18(12-31-36)25-33-24(34-40-25)17-8-6-16(7-9-17)19(37)14-35-10-2-3-15(13-35)11-22(38)39/h1,4-9,12,15,19,37H,2-3,10-11,13-14H2,(H,38,39)/t15-,19-/m1/s1.
What are the key properties of 2-[(3R)-1-[(2S)-2-[4-[5-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[(2S)-2-[4-[5-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid has a molecular weight of 576.96 g/mol, XLogP of 4.88, 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-[4-[5-[1-(6-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 50924595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).