2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(difluoromethyl)-3-methyl-1,2-dihydro-1,2,4-triazol-3-yl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine

C34H35ClF3N7O3 — CID 167010324

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(difluoromethyl)-3-methyl-1,2-dihydro-1,2,4-triazol-3-yl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(difluoromethyl)-3-methyl-1,2-dihydro-1,2,4-triazol-3-yl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine (PubChem CID 167010324) has the molecular formula C34H35ClF3N7O3 and a molecular weight of 682.15 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(difluoromethyl)-3-methyl-1,2-dihydro-1,2,4-triazol-3-yl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(difluoromethyl)-3-methyl-1,2-dihydro-1,2,4-triazol-3-yl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine
• PubChem CID: 167010324
• Molecular Formula: C34H35ClF3N7O3
• Molecular Weight: 682.15 g/mol
• Exact Mass: 681.24
• IUPAC Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(difluoromethyl)-3-methyl-1,2-dihydro-1,2,4-triazol-3-yl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine
• SMILES: CC1(c2cc3nc(CN4CCC(c5cccc6c5OC(C)(c5ccc(Cl)cc5F)O6)CC4)n(CC4CCO4)c3cn2)N=C(C(F)F)NN1
• InChI: InChI=1S/C34H35ClF3N7O3/c1-33(41-32(31(37)38)42-43-33)28-15-25-26(16-39-28)45(17-21-10-13-46-21)29(40-25)18-44-11-8-19(9-12-44)22-4-3-5-27-30(22)48-34(2,47-27)23-7-6-20(35)14-24(23)36/h3-7,14-16,19,21,31,43H,8-13,17-18H2,1-2H3,(H,41,42)
• InChIKey: ONIAGQMRGUSVOI-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 98.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.15
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(difluoromethyl)-3-methyl-1,2-dihydro-1,2,4-triazol-3-yl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine?

The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(difluoromethyl)-3-methyl-1,2-dihydro-1,2,4-triazol-3-yl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine (CID 167010324) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(difluoromethyl)-3-methyl-1,2-dihydro-1,2,4-triazol-3-yl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine.

What is the SMILES notation for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(difluoromethyl)-3-methyl-1,2-dihydro-1,2,4-triazol-3-yl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine?

The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(difluoromethyl)-3-methyl-1,2-dihydro-1,2,4-triazol-3-yl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine is CC1(c2cc3nc(CN4CCC(c5cccc6c5OC(C)(c5ccc(Cl)cc5F)O6)CC4)n(CC4CCO4)c3cn2)N=C(C(F)F)NN1.

What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(difluoromethyl)-3-methyl-1,2-dihydro-1,2,4-triazol-3-yl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine?

The InChIKey is ONIAGQMRGUSVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClF3N7O3/c1-33(41-32(31(37)38)42-43-33)28-15-25-26(16-39-28)45(17-21-10-13-46-21)29(40-25)18-44-11-8-19(9-12-44)22-4-3-5-27-30(22)48-34(2,47-27)23-7-6-20(35)14-24(23)36/h3-7,14-16,19,21,31,43H,8-13,17-18H2,1-2H3,(H,41,42).

What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(difluoromethyl)-3-methyl-1,2-dihydro-1,2,4-triazol-3-yl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine?

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(difluoromethyl)-3-methyl-1,2-dihydro-1,2,4-triazol-3-yl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine has a molecular weight of 682.15 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(difluoromethyl)-3-methyl-1,2-dihydro-1,2,4-triazol-3-yl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 167010324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).