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

C36H41FN6O4 — CID 175576459

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

tert-butyl 2-[[4-[6-[[3-(fluoromethyl)-2H-indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 175576459) has the molecular formula C36H41FN6O4 and a molecular weight of 640.76 g/mol. Its IUPAC name is tert-butyl 2-[[4-[6-[[3-(fluoromethyl)-2H-indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[6-[[3-(fluoromethyl)-2H-indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 175576459
• Molecular Formula: C36H41FN6O4
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.32
• IUPAC Name: tert-butyl 2-[[4-[6-[[3-(fluoromethyl)-2H-indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc6c(CF)[nH]nc6c5)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C36H41FN6O4/c1-36(2,3)47-35(44)25-8-10-29-32(18-25)43(20-26-13-16-45-26)33(38-29)21-42-14-11-24(12-15-42)28-5-4-6-34(39-28)46-22-23-7-9-27-30(17-23)40-41-31(27)19-37/h4-10,17-18,24,26H,11-16,19-22H2,1-3H3,(H,40,41)/t26-/m0/s1
• InChIKey: XZADFNKMWGCYHN-SANMLTNESA-N
• XLogP: 6.48
• TPSA: 107.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[4-[6-[[3-(fluoromethyl)-2H-indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 175576459) is tert-butyl 2-[[4-[6-[[3-(fluoromethyl)-2H-indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

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

The canonical SMILES for tert-butyl 2-[[4-[6-[[3-(fluoromethyl)-2H-indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is CC(C)(C)OC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc6c(CF)[nH]nc6c5)n4)CC3)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is XZADFNKMWGCYHN-SANMLTNESA-N. The full InChI is InChI=1S/C36H41FN6O4/c1-36(2,3)47-35(44)25-8-10-29-32(18-25)43(20-26-13-16-45-26)33(38-29)21-42-14-11-24(12-15-42)28-5-4-6-34(39-28)46-22-23-7-9-27-30(17-23)40-41-31(27)19-37/h4-10,17-18,24,26H,11-16,19-22H2,1-3H3,(H,40,41)/t26-/m0/s1.

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

tert-butyl 2-[[4-[6-[[3-(fluoromethyl)-2H-indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 640.76 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[6-[[3-(fluoromethyl)-2H-indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 175576459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).