4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile

C36H35FN8O3 — CID 167011328

About 4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile

4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile (PubChem CID 167011328) has the molecular formula C36H35FN8O3 and a molecular weight of 646.73 g/mol. Its IUPAC name is 4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
• PubChem CID: 167011328
• Molecular Formula: C36H35FN8O3
• Molecular Weight: 646.73 g/mol
• Exact Mass: 646.28
• IUPAC Name: 4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
• SMILES: CC1(c2ccc(C#N)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(-c6n[nH]c(C7CC7)n6)ncc5n4CC4CCO4)CC3)c2O1
• InChI: InChI=1S/C36H35FN8O3/c1-36(26-8-5-21(17-38)15-27(26)37)47-31-4-2-3-25(33(31)48-36)22-9-12-44(13-10-22)20-32-40-28-16-29(35-41-34(42-43-35)23-6-7-23)39-18-30(28)45(32)19-24-11-14-46-24/h2-5,8,15-16,18,22-24H,6-7,9-14,19-20H2,1H3,(H,41,42,43)
• InChIKey: WHKPIADSOXAGMD-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 127.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.73
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?

The IUPAC name of 4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile (CID 167011328) is 4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile is CC1(c2ccc(C#N)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(-c6n[nH]c(C7CC7)n6)ncc5n4CC4CCO4)CC3)c2O1.

What is the InChIKey of 4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?

The InChIKey is WHKPIADSOXAGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN8O3/c1-36(26-8-5-21(17-38)15-27(26)37)47-31-4-2-3-25(33(31)48-36)22-9-12-44(13-10-22)20-32-40-28-16-29(35-41-34(42-43-35)23-6-7-23)39-18-30(28)45(32)19-24-11-14-46-24/h2-5,8,15-16,18,22-24H,6-7,9-14,19-20H2,1H3,(H,41,42,43).

What are the key properties of 4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?

4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile has a molecular weight of 646.73 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 167011328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).