2-[4-[2,6-difluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]-2-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide;tetrahydrochloride

C35H38Cl4F2N8O2 — CID 164713898

About 2-[4-[2,6-difluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]-2-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide;tetrahydrochloride

2-[4-[2,6-difluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]-2-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide;tetrahydrochloride (PubChem CID 164713898) has the molecular formula C35H38Cl4F2N8O2 and a molecular weight of 782.55 g/mol. Its IUPAC name is 2-[4-[2,6-difluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]-2-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide;tetrahydrochloride.

Molecular Properties

• Compound Name: 2-[4-[2,6-difluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]-2-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
• PubChem CID: 164713898
• Molecular Formula: C35H38Cl4F2N8O2
• Molecular Weight: 782.55 g/mol
• Exact Mass: 780.18
• IUPAC Name: 2-[4-[2,6-difluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]-2-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
• SMILES: Cl.Cl.Cl.Cl.[H]/N=C(\NC(C)C)c1ccc2nc(-c3cc(F)c(Oc4ccc(-c5nc6ccc(/C(=N/[H])NC(C)C)cc6[nH]5)c(OC)c4)c(F)c3)[nH]c2c1
• InChI: InChI=1S/C35H34F2N8O2.4ClH/c1-17(2)40-32(38)19-6-10-26-28(14-19)44-34(42-26)21-12-24(36)31(25(37)13-21)47-22-8-9-23(30(16-22)46-5)35-43-27-11-7-20(15-29(27)45-35)33(39)41-18(3)4;;;;/h6-18H,1-5H3,(H2,38,40)(H2,39,41)(H,42,44)(H,43,45);4*1H
• InChIKey: DUQXNODAIXOVCD-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 147.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.55
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,6-difluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]-2-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?

The IUPAC name of 2-[4-[2,6-difluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]-2-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide;tetrahydrochloride (CID 164713898) is 2-[4-[2,6-difluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]-2-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide;tetrahydrochloride.

What is the SMILES notation for 2-[4-[2,6-difluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]-2-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?

The canonical SMILES for 2-[4-[2,6-difluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]-2-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide;tetrahydrochloride is Cl.Cl.Cl.Cl.[H]/N=C(\NC(C)C)c1ccc2nc(-c3cc(F)c(Oc4ccc(-c5nc6ccc(/C(=N/[H])NC(C)C)cc6[nH]5)c(OC)c4)c(F)c3)[nH]c2c1.

What is the InChIKey of 2-[4-[2,6-difluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]-2-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?

The InChIKey is DUQXNODAIXOVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N8O2.4ClH/c1-17(2)40-32(38)19-6-10-26-28(14-19)44-34(42-26)21-12-24(36)31(25(37)13-21)47-22-8-9-23(30(16-22)46-5)35-43-27-11-7-20(15-29(27)45-35)33(39)41-18(3)4;;;;/h6-18H,1-5H3,(H2,38,40)(H2,39,41)(H,42,44)(H,43,45);4*1H.

What are the key properties of 2-[4-[2,6-difluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]-2-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide;tetrahydrochloride?

2-[4-[2,6-difluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]-2-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide;tetrahydrochloride has a molecular weight of 782.55 g/mol, XLogP of 9.19, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,6-difluoro-4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]-2-methoxyphenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide;tetrahydrochloride is sourced from PubChem (CID 164713898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).