tert-butyl 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C38H43FN6O5 — CID 175576540

About tert-butyl 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

tert-butyl 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 175576540) has the molecular formula C38H43FN6O5 and a molecular weight of 682.80 g/mol. Its IUPAC name is tert-butyl 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 175576540
• Molecular Formula: C38H43FN6O5
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.33
• IUPAC Name: tert-butyl 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5cc6c(cnn6C6COC6)cc5F)n4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C38H43FN6O5/c1-38(2,3)50-37(46)25-7-8-32-34(16-25)44(19-29-11-14-48-29)35(41-32)20-43-12-9-24(10-13-43)31-5-4-6-36(42-31)49-21-27-17-33-26(15-30(27)39)18-40-45(33)28-22-47-23-28/h4-8,15-18,24,28-29H,9-14,19-23H2,1-3H3
• InChIKey: MLXVBGNJRQVFOD-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 105.76 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.80
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of tert-butyl 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 175576540) is tert-butyl 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is CC(C)(C)OC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5cc6c(cnn6C6COC6)cc5F)n4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of tert-butyl 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is MLXVBGNJRQVFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43FN6O5/c1-38(2,3)50-37(46)25-7-8-32-34(16-25)44(19-29-11-14-48-29)35(41-32)20-43-12-9-24(10-13-43)31-5-4-6-36(42-31)49-21-27-17-33-26(15-30(27)39)18-40-45(33)28-22-47-23-28/h4-8,15-18,24,28-29H,9-14,19-23H2,1-3H3.

What are the key properties of tert-butyl 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

tert-butyl 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 682.80 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[6-[[5-fluoro-1-(oxetan-3-yl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 175576540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).