methyl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate

C35H37F3N6O4 — CID 167093632

About methyl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate

methyl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate (PubChem CID 167093632) has the molecular formula C35H37F3N6O4 and a molecular weight of 662.71 g/mol. Its IUPAC name is methyl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate
• PubChem CID: 167093632
• Molecular Formula: C35H37F3N6O4
• Molecular Weight: 662.71 g/mol
• Exact Mass: 662.28
• IUPAC Name: methyl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(C(C)N3CCC(c4cccc(OCc5ccc6cnn(CC(F)(F)F)c6c5)n4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C35H37F3N6O4/c1-22(33-41-29-9-8-25(34(45)46-2)17-31(29)43(33)19-27-12-15-47-27)42-13-10-24(11-14-42)28-4-3-5-32(40-28)48-20-23-6-7-26-18-39-44(30(26)16-23)21-35(36,37)38/h3-9,16-18,22,24,27H,10-15,19-21H2,1-2H3
• InChIKey: XIVISCTYMICESN-UHFFFAOYSA-N
• XLogP: 6.44
• 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	662.71
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate (CID 167093632) is methyl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(C(C)N3CCC(c4cccc(OCc5ccc6cnn(CC(F)(F)F)c6c5)n4)CC3)n(CC3CCO3)c2c1.

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

The InChIKey is XIVISCTYMICESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N6O4/c1-22(33-41-29-9-8-25(34(45)46-2)17-31(29)43(33)19-27-12-15-47-27)42-13-10-24(11-14-42)28-4-3-5-32(40-28)48-20-23-6-7-26-18-39-44(30(26)16-23)21-35(36,37)38/h3-9,16-18,22,24,27H,10-15,19-21H2,1-2H3.

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

methyl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate has a molecular weight of 662.71 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(oxetan-2-ylmethyl)-2-[1-[4-[6-[[1-(2,2,2-trifluoroethyl)indazol-6-yl]methoxy]-2-pyridinyl]piperidin-1-yl]ethyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 167093632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).