(2S,4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-2-carboxylic acid

C21H14Cl2F3N5O4 — CID 46234536

About (2S,4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-2-carboxylic acid (PubChem CID 46234536) has the molecular formula C21H14Cl2F3N5O4 and a molecular weight of 528.27 g/mol. Its IUPAC name is (2S,4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-2-carboxylic acid
• PubChem CID: 46234536
• Molecular Formula: C21H14Cl2F3N5O4
• Molecular Weight: 528.27 g/mol
• Exact Mass: 527.04
• IUPAC Name: (2S,4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1C[C@H](Oc2ccc(-c3noc(-c4cn5cc(C(F)(F)F)cc(Cl)c5n4)n3)c(Cl)c2)CN1
• InChI: InChI=1S/C21H14Cl2F3N5O4/c22-13-4-10(34-11-5-15(20(32)33)27-6-11)1-2-12(13)17-29-19(35-30-17)16-8-31-7-9(21(24,25)26)3-14(23)18(31)28-16/h1-4,7-8,11,15,27H,5-6H2,(H,32,33)/t11-,15-/m0/s1
• InChIKey: QLPBFZBOSNRDOE-NHYWBVRUSA-N
• XLogP: 4.57
• TPSA: 114.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.27
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-2-carboxylic acid (CID 46234536) is (2S,4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](Oc2ccc(-c3noc(-c4cn5cc(C(F)(F)F)cc(Cl)c5n4)n3)c(Cl)c2)CN1.

What is the InChIKey of (2S,4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-2-carboxylic acid?

The InChIKey is QLPBFZBOSNRDOE-NHYWBVRUSA-N. The full InChI is InChI=1S/C21H14Cl2F3N5O4/c22-13-4-10(34-11-5-15(20(32)33)27-6-11)1-2-12(13)17-29-19(35-30-17)16-8-31-7-9(21(24,25)26)3-14(23)18(31)28-16/h1-4,7-8,11,15,27H,5-6H2,(H,32,33)/t11-,15-/m0/s1.

What are the key properties of (2S,4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-2-carboxylic acid?

(2S,4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 528.27 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 46234536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).