N-[2-(3-fluoro-2-pyridinyl)-3-methylbenzimidazol-5-yl]-2-methoxy-4-[[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]-4-[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]phenoxy]phenoxy]methyl]benzamide

C62H47FN12O6 — CID 169245082

About N-[2-(3-fluoro-2-pyridinyl)-3-methylbenzimidazol-5-yl]-2-methoxy-4-[[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]-4-[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]phenoxy]phenoxy]methyl]benzamide

N-[2-(3-fluoro-2-pyridinyl)-3-methylbenzimidazol-5-yl]-2-methoxy-4-[[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]-4-[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]phenoxy]phenoxy]methyl]benzamide (PubChem CID 169245082) has the molecular formula C62H47FN12O6 and a molecular weight of 1075.13 g/mol. Its IUPAC name is N-[2-(3-fluoro-2-pyridinyl)-3-methylbenzimidazol-5-yl]-2-methoxy-4-[[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]-4-[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]phenoxy]phenoxy]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(3-fluoro-2-pyridinyl)-3-methylbenzimidazol-5-yl]-2-methoxy-4-[[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]-4-[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]phenoxy]phenoxy]methyl]benzamide
• PubChem CID: 169245082
• Molecular Formula: C62H47FN12O6
• Molecular Weight: 1075.13 g/mol
• Exact Mass: 1074.37
• IUPAC Name: N-[2-(3-fluoro-2-pyridinyl)-3-methylbenzimidazol-5-yl]-2-methoxy-4-[[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]-4-[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]phenoxy]phenoxy]methyl]benzamide
• SMILES: COc1cc(COc2ccc(Oc3ccccc3C(=O)Nc3ccc4nc(-c5cccnc5)n(C)c4c3)cc2C(=O)Nc2ccc3nc(-c4cccnc4)n(C)c3c2)ccc1C(=O)Nc1ccc2nc(-c3ncccc3F)n(C)c2c1
• InChI: InChI=1S/C62H47FN12O6/c1-73-50-29-39(16-21-47(50)70-57(73)37-10-7-25-64-33-37)67-60(76)43-12-5-6-14-54(43)81-42-19-24-53(45(32-42)62(78)69-41-17-22-48-51(30-41)74(2)58(71-48)38-11-8-26-65-34-38)80-35-36-15-20-44(55(28-36)79-4)61(77)68-40-18-23-49-52(31-40)75(3)59(72-49)56-46(63)13-9-27-66-56/h5-34H,35H2,1-4H3,(H,67,76)(H,68,77)(H,69,78)
• InChIKey: YAGRHMSKDXTNDI-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 207.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.13
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoro-2-pyridinyl)-3-methylbenzimidazol-5-yl]-2-methoxy-4-[[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]-4-[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]phenoxy]phenoxy]methyl]benzamide?

The IUPAC name of N-[2-(3-fluoro-2-pyridinyl)-3-methylbenzimidazol-5-yl]-2-methoxy-4-[[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]-4-[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]phenoxy]phenoxy]methyl]benzamide (CID 169245082) is N-[2-(3-fluoro-2-pyridinyl)-3-methylbenzimidazol-5-yl]-2-methoxy-4-[[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]-4-[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]phenoxy]phenoxy]methyl]benzamide.

What is the SMILES notation for N-[2-(3-fluoro-2-pyridinyl)-3-methylbenzimidazol-5-yl]-2-methoxy-4-[[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]-4-[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]phenoxy]phenoxy]methyl]benzamide?

The canonical SMILES for N-[2-(3-fluoro-2-pyridinyl)-3-methylbenzimidazol-5-yl]-2-methoxy-4-[[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]-4-[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]phenoxy]phenoxy]methyl]benzamide is COc1cc(COc2ccc(Oc3ccccc3C(=O)Nc3ccc4nc(-c5cccnc5)n(C)c4c3)cc2C(=O)Nc2ccc3nc(-c4cccnc4)n(C)c3c2)ccc1C(=O)Nc1ccc2nc(-c3ncccc3F)n(C)c2c1.

What is the InChIKey of N-[2-(3-fluoro-2-pyridinyl)-3-methylbenzimidazol-5-yl]-2-methoxy-4-[[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]-4-[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]phenoxy]phenoxy]methyl]benzamide?

The InChIKey is YAGRHMSKDXTNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47FN12O6/c1-73-50-29-39(16-21-47(50)70-57(73)37-10-7-25-64-33-37)67-60(76)43-12-5-6-14-54(43)81-42-19-24-53(45(32-42)62(78)69-41-17-22-48-51(30-41)74(2)58(71-48)38-11-8-26-65-34-38)80-35-36-15-20-44(55(28-36)79-4)61(77)68-40-18-23-49-52(31-40)75(3)59(72-49)56-46(63)13-9-27-66-56/h5-34H,35H2,1-4H3,(H,67,76)(H,68,77)(H,69,78).

What are the key properties of N-[2-(3-fluoro-2-pyridinyl)-3-methylbenzimidazol-5-yl]-2-methoxy-4-[[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]-4-[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]phenoxy]phenoxy]methyl]benzamide?

N-[2-(3-fluoro-2-pyridinyl)-3-methylbenzimidazol-5-yl]-2-methoxy-4-[[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]-4-[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]phenoxy]phenoxy]methyl]benzamide has a molecular weight of 1075.13 g/mol, XLogP of 11.81, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-fluoro-2-pyridinyl)-3-methylbenzimidazol-5-yl]-2-methoxy-4-[[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]-4-[2-[(3-methyl-2-pyridin-3-ylbenzimidazol-5-yl)carbamoyl]phenoxy]phenoxy]methyl]benzamide is sourced from PubChem (CID 169245082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).