3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C34H31ClF4N6O4 — CID 169090550

About 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 169090550) has the molecular formula C34H31ClF4N6O4 and a molecular weight of 699.11 g/mol. Its IUPAC name is 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
• PubChem CID: 169090550
• Molecular Formula: C34H31ClF4N6O4
• Molecular Weight: 699.11 g/mol
• Exact Mass: 698.20
• IUPAC Name: 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
• SMILES: Cc1nc(-c2noc(C(F)(F)F)n2)cc2nc(CN3CCC(c4cccc5c4O[C@@](C)(c4ccc(Cl)cc4F)O5)CC3)n(C[C@@H]3CCO3)c12
• InChI: InChI=1S/C34H31ClF4N6O4/c1-18-29-25(15-26(40-18)31-42-32(49-43-31)34(37,38)39)41-28(45(29)16-21-10-13-46-21)17-44-11-8-19(9-12-44)22-4-3-5-27-30(22)48-33(2,47-27)23-7-6-20(35)14-24(23)36/h3-7,14-15,19,21H,8-13,16-17H2,1-2H3/t21-,33-/m0/s1
• InChIKey: PMRYNRWAZPCJLV-VTLMBFNKSA-N
• XLogP: 7.41
• TPSA: 100.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.11
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?

The IUPAC name of 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 169090550) is 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

What is the SMILES notation for 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?

The canonical SMILES for 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1nc(-c2noc(C(F)(F)F)n2)cc2nc(CN3CCC(c4cccc5c4O[C@@](C)(c4ccc(Cl)cc4F)O5)CC3)n(C[C@@H]3CCO3)c12.

What is the InChIKey of 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?

The InChIKey is PMRYNRWAZPCJLV-VTLMBFNKSA-N. The full InChI is InChI=1S/C34H31ClF4N6O4/c1-18-29-25(15-26(40-18)31-42-32(49-43-31)34(37,38)39)41-28(45(29)16-21-10-13-46-21)17-44-11-8-19(9-12-44)22-4-3-5-27-30(22)48-33(2,47-27)23-7-6-20(35)14-24(23)36/h3-7,14-15,19,21H,8-13,16-17H2,1-2H3/t21-,33-/m0/s1.

What are the key properties of 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?

3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 699.11 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 169090550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).