3-fluoro-4-[4-[1-[[6-(N'-hydroxycarbamimidoyl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzamide

C32H34FN7O5 — CID 169090581

About 3-fluoro-4-[4-[1-[[6-(N'-hydroxycarbamimidoyl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzamide

3-fluoro-4-[4-[1-[[6-(N'-hydroxycarbamimidoyl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzamide (PubChem CID 169090581) has the molecular formula C32H34FN7O5 and a molecular weight of 615.67 g/mol. Its IUPAC name is 3-fluoro-4-[4-[1-[[6-(N'-hydroxycarbamimidoyl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-4-[4-[1-[[6-(N'-hydroxycarbamimidoyl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzamide
• PubChem CID: 169090581
• Molecular Formula: C32H34FN7O5
• Molecular Weight: 615.67 g/mol
• Exact Mass: 615.26
• IUPAC Name: 3-fluoro-4-[4-[1-[[6-(N'-hydroxycarbamimidoyl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzamide
• SMILES: CC1(c2ccc(C(N)=O)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(C(N)=NO)cnc5n4C[C@@H]4CCO4)CC3)c2O1
• InChI: InChI=1S/C32H34FN7O5/c1-32(23-6-5-19(30(35)41)13-24(23)33)44-26-4-2-3-22(28(26)45-32)18-7-10-39(11-8-18)17-27-37-25-14-20(29(34)38-42)15-36-31(25)40(27)16-21-9-12-43-21/h2-6,13-15,18,21,42H,7-12,16-17H2,1H3,(H2,34,38)(H2,35,41)/t21-,32?/m0/s1
• InChIKey: ASQXSGUJVWUVSZ-GIFGLUKTSA-N
• XLogP: 3.58
• TPSA: 163.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.67
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[1-[[6-(N'-hydroxycarbamimidoyl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzamide?

The IUPAC name of 3-fluoro-4-[4-[1-[[6-(N'-hydroxycarbamimidoyl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzamide (CID 169090581) is 3-fluoro-4-[4-[1-[[6-(N'-hydroxycarbamimidoyl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzamide.

What is the SMILES notation for 3-fluoro-4-[4-[1-[[6-(N'-hydroxycarbamimidoyl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzamide?

The canonical SMILES for 3-fluoro-4-[4-[1-[[6-(N'-hydroxycarbamimidoyl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzamide is CC1(c2ccc(C(N)=O)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(C(N)=NO)cnc5n4C[C@@H]4CCO4)CC3)c2O1.

What is the InChIKey of 3-fluoro-4-[4-[1-[[6-(N'-hydroxycarbamimidoyl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzamide?

The InChIKey is ASQXSGUJVWUVSZ-GIFGLUKTSA-N. The full InChI is InChI=1S/C32H34FN7O5/c1-32(23-6-5-19(30(35)41)13-24(23)33)44-26-4-2-3-22(28(26)45-32)18-7-10-39(11-8-18)17-27-37-25-14-20(29(34)38-42)15-36-31(25)40(27)16-21-9-12-43-21/h2-6,13-15,18,21,42H,7-12,16-17H2,1H3,(H2,34,38)(H2,35,41)/t21-,32?/m0/s1.

What are the key properties of 3-fluoro-4-[4-[1-[[6-(N'-hydroxycarbamimidoyl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzamide?

3-fluoro-4-[4-[1-[[6-(N'-hydroxycarbamimidoyl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzamide has a molecular weight of 615.67 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[4-[1-[[6-(N'-hydroxycarbamimidoyl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzamide is sourced from PubChem (CID 169090581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).