[4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-2-yl]methanol

C21H16Cl2F3N5O3 — CID 75181361

About [4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-2-yl]methanol

[4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-2-yl]methanol (PubChem CID 75181361) has the molecular formula C21H16Cl2F3N5O3 and a molecular weight of 514.29 g/mol. Its IUPAC name is [4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-2-yl]methanol
• PubChem CID: 75181361
• Molecular Formula: C21H16Cl2F3N5O3
• Molecular Weight: 514.29 g/mol
• Exact Mass: 513.06
• IUPAC Name: [4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-2-yl]methanol
• SMILES: OCC1CC(Oc2ccc(-c3noc(-c4cn5cc(C(F)(F)F)cc(Cl)c5n4)n3)c(Cl)c2)CN1
• InChI: InChI=1S/C21H16Cl2F3N5O3/c22-15-5-12(33-13-4-11(9-32)27-6-13)1-2-14(15)18-29-20(34-30-18)17-8-31-7-10(21(24,25)26)3-16(23)19(31)28-17/h1-3,5,7-8,11,13,27,32H,4,6,9H2
• InChIKey: DBMPTRQEUQSPCX-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 97.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.29
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-2-yl]methanol (CID 75181361) is [4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-2-yl]methanol.

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

The canonical SMILES for [4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-2-yl]methanol is OCC1CC(Oc2ccc(-c3noc(-c4cn5cc(C(F)(F)F)cc(Cl)c5n4)n3)c(Cl)c2)CN1.

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

The InChIKey is DBMPTRQEUQSPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N5O3/c22-15-5-12(33-13-4-11(9-32)27-6-13)1-2-14(15)18-29-20(34-30-18)17-8-31-7-10(21(24,25)26)3-16(23)19(31)28-17/h1-3,5,7-8,11,13,27,32H,4,6,9H2.

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

[4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-2-yl]methanol has a molecular weight of 514.29 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 75181361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).