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

C22H16Cl2F3N5O4 — CID 91235958

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

(4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 91235958) has the molecular formula C22H16Cl2F3N5O4 and a molecular weight of 542.30 g/mol. Its IUPAC name is (4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpyrrolidine-1-carboxylic acid
• PubChem CID: 91235958
• Molecular Formula: C22H16Cl2F3N5O4
• Molecular Weight: 542.30 g/mol
• Exact Mass: 541.05
• IUPAC Name: (4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpyrrolidine-1-carboxylic acid
• SMILES: CC1C[C@H](Oc2ccc(-c3noc(-c4cn5cc(C(F)(F)F)cc(Cl)c5n4)n3)c(Cl)c2)CN1C(=O)O
• InChI: InChI=1S/C22H16Cl2F3N5O4/c1-10-4-13(8-32(10)21(33)34)35-12-2-3-14(15(23)6-12)18-29-20(36-30-18)17-9-31-7-11(22(25,26)27)5-16(24)19(31)28-17/h2-3,5-7,9-10,13H,4,8H2,1H3,(H,33,34)/t10?,13-/m0/s1
• InChIKey: SOBMTZKAYILFBT-HQVZTVAUSA-N
• XLogP: 5.90
• TPSA: 105.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.30
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpyrrolidine-1-carboxylic acid (CID 91235958) is (4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpyrrolidine-1-carboxylic acid.

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

The canonical SMILES for (4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpyrrolidine-1-carboxylic acid is CC1C[C@H](Oc2ccc(-c3noc(-c4cn5cc(C(F)(F)F)cc(Cl)c5n4)n3)c(Cl)c2)CN1C(=O)O.

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

The InChIKey is SOBMTZKAYILFBT-HQVZTVAUSA-N. The full InChI is InChI=1S/C22H16Cl2F3N5O4/c1-10-4-13(8-32(10)21(33)34)35-12-2-3-14(15(23)6-12)18-29-20(36-30-18)17-9-31-7-11(22(25,26)27)5-16(24)19(31)28-17/h2-3,5-7,9-10,13H,4,8H2,1H3,(H,33,34)/t10?,13-/m0/s1.

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

(4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 542.30 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 91235958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).