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

C36H40F2N6O4 — CID 167021084

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

tert-butyl 2-[[4-[6-[[1-(difluoromethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 167021084) has the molecular formula C36H40F2N6O4 and a molecular weight of 658.75 g/mol. Its IUPAC name is tert-butyl 2-[[4-[6-[[1-(difluoromethyl)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-[[1-(difluoromethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 167021084
• Molecular Formula: C36H40F2N6O4
• Molecular Weight: 658.75 g/mol
• Exact Mass: 658.31
• IUPAC Name: tert-butyl 2-[[4-[6-[[1-(difluoromethyl)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(OCc5ccc6cnn(C(F)F)c6c5)n4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C36H40F2N6O4/c1-36(2,3)48-34(45)25-9-10-29-31(18-25)43(20-27-13-16-46-27)32(40-29)21-42-14-11-24(12-15-42)28-5-4-6-33(41-28)47-22-23-7-8-26-19-39-44(35(37)38)30(26)17-23/h4-10,17-19,24,27,35H,11-16,20-22H2,1-3H3
• InChIKey: QWARCSYWKOBPEO-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 96.53 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.75
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[6-[[1-(difluoromethyl)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-[[1-(difluoromethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 167021084) is tert-butyl 2-[[4-[6-[[1-(difluoromethyl)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-[[1-(difluoromethyl)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-[[1-(difluoromethyl)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(OCc5ccc6cnn(C(F)F)c6c5)n4)CC3)n(CC3CCO3)c2c1.

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

The InChIKey is QWARCSYWKOBPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2N6O4/c1-36(2,3)48-34(45)25-9-10-29-31(18-25)43(20-27-13-16-46-27)32(40-29)21-42-14-11-24(12-15-42)28-5-4-6-33(41-28)47-22-23-7-8-26-19-39-44(35(37)38)30(26)17-23/h4-10,17-19,24,27,35H,11-16,20-22H2,1-3H3.

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

tert-butyl 2-[[4-[6-[[1-(difluoromethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 658.75 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[6-[[1-(difluoromethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 167021084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).